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Ab-initio calculations, Debye-Wang model and thermodynamic modeling for the short-range order and crystal chemistry characterization of the [formula omitted]8-Al[formula omitted]Fe[formula omitted]Si[formula omitted] solid solution Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-11 P. Lafaye, K. Poëti, J.-P. Harvey
This paper presents a comprehensive examination of the 8-AlFeSi solid solution, investigating its crystal chemistry and short-range order. To do so, Density functional theory (DFT) calculations were performed, simulating partial substitutions of Al and Si on the four mixed sites of the structure. Our results indicates a negligible contribution from the SRO, allowing the Bragg-Williams approximation
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Pressure-induced phase transitions and decompositions of Sr–S compounds Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-09 Yong Liu, Jianfu Li, Yanlei Geng, Zhenzhen Xu, Yang Lv, Zhaobin Zhang, Jianan Yuan, Xiaoli Wang
The processes involved in the high-pressure phases of Sr–S compounds and the pressure-induced decomposition into strontium and sulfur are investigated using a structure prediction approach combined with first-principles calculations. The compression of Sr–S compound leads to its decomposition into strontium and sulfur at 794 GPa, which contradicts the general intuition that pressure stabilizes and
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Central-cell corrections for hydrogenic, silicon (Si), selenium (Se), sulfur (S), and germanium (Ge) donor impurities and pressure-temperature effects on the optical properties of the GaAs/GaAlAs multi-layer quantum disk Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-09 A. Fakkahi, P. Başer, M. Jaouane, A. Sali, A. Ed-Dahmouny, K. El-Bakkari, R. Arraoui, H. Azmi
quantum dots can be doped with various impurities to modify their optoelectronic properties. Common impurities used for doping include: Hydrogenic impurity (HI), Silicon (Si), Selenium (Se), Germanium (Ge), and Sulfur (S) are common n-type dopant in GaAs-based materials. This work has investigated the effects of temperature and pressure on the refractive index changes (RICs) and optical absorption
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Exploring the structural stability and related physical properties of FePt2 alloys Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-09 Guo-liang Yu, Tai-min Cheng, Xin-xin Zhang
The current work presents a theoretical study of the physical properties of several FePt ordered structures through first-principles calculations, including structural, magnetic, electronic, mechanical, phonon and thermal properties. The structural stabilities are certified by the enthalpies of formation, elastic constants, and phonon dispersion relationships. The tetragonal 4/ structure is energetically
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Molecule-electrode connection mode determines whether VR radical can act as a spin filter: A first principles study Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-09 Zhao-Qi Yu, Peng Zhao, Gang Chen
The ability of organic radicals to maintain their open-shell feature in the device environment directly determines whether they can act as spin filters. Based on the recently synthesized stable VR-1 radical, we have designed two molecular devices with symmetric and asymmetric molecule-electrode connections and investiaged their spin-polarized transport properties using density functional theory and
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Influence of low temperature annealing time on CdS thin films Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-09 P.M. Perillo, D.F. Rodriguez
In this work, a low temperature annealing process is shown to improve the photoresponse time of CdS thin films. The films were deposited on glass substrates by chemical bath deposition. The samples were annealed in air for different times (0, 2, 4 and 6 h) at 200 °C. The morphology, optical and electrical properties of the CdS thin film was studied. The films were characterized by scanning electron
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Multiband k∙p theory for monolayer AsP: Symmetry, strain and spin-orbit coupling Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-08 Minghui Wu, Dongli Meng
Multiband model have been constructed for the monolayer AsP. Six conductance and six valence bands are included capable of describing the energy band dispersion, spin-orbit coupling, and strain effect, in good agreement with the first-principle results. Spin-orbit coupling strength has been confirmed. Interestingly, even when applying a small strain, the valence bands show enormous change. The competition
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Structure and electrical properties of bilayer zigzag silicene nanoribbons depending on stone-wales and applied electric fields by SCC-DFTB method Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-08 Shuang Wang, Lijun Wu, Zhiqing Wang, Ziyue Qian, Linhan He, Ya Liu, Naikun Sun
The influence of geometry and electrical properties of Stone-Wales (SW) defects and an applied electric field on bilayer zigzag silicene nanoribbons (ZSiNRs) were investigated using the self-consistent charge density functional tight-binding (SCC-DFTB) method. The results show that concave deformation occurs at SW defects, leading to varying degrees of disruption in the original symmetrical structure
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Structural and optical properties of 1T-MoS2/MoO3 thin films prepared by spray pyrolysis method Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-08 Mohammad Reza Khanlary, Milad Parhizkari, Negar Heydari
Electrical properties of the devices based on two dimensional (2D) transition metal dichalcogenids thin films, is highly depended to their producing method and preparation conditions. In the present work structural and optical properties of MoS2/MoO3 nano-heterostructure films prepared by spray pyrolysis technique were studied. X-ray diffraction analysis revealed a phase transformation from hexagonal
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Thermoluminescence (TL) and electron paramagnetic resonance (EPR) of dumortierite sensitized by heat-treatments Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-08 Betzabel N. Silva-Carrera, T.K. Gundu Rao, Betzabeth J. Lopez-Flores, Jorge S. Ayala-Arenas, René R. Rocca, J.F. Benavente, Jose F.D. Chubaci, Nilo F. Cano
The present study presents the effect of heat treatment on TL and EPR of dumortierite. It was found that applying a heat treatment at 1200 °C for 1h, followed by slow cooling to room temperature, is optimal for improving its TL sensitivity. The glow curves of the sensitized dumortierite sample show TL emission bands centered at 350, 475, and 580 nm. The kinetic parameters of the TL peaks were obtained
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Optoelectronic and transport properties of lead-free double perovskites Li2AgTlX6 (X = Cl, Br): A DFT study Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-08 Ghulam M. Mustafa, Sadaf Saba, Shahid M. Ramay, Mohammed Shahabuddin, N.A. Noor, Sikandar Aftab, Shahid Atiq
Lead free double perovkistes is an emerging class of optoelectronic material which have a huge potential for futuristic electronic industry. In present communication, we theoretically studied the structural, optoelectronic, and thermoelectric properties of LiAgTlCl and LiAgTlBr using WIEN2k software. The permissible values of tolerance factor and enthalpy of formation ensure the structural and thermodynamic
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Effect of solid solution and vacancies on the mechanical properties of Cu(Al)/Al2Cu/(Cu)Al layered gradient heterostructures Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-08 Aiqin Wang, Xiaoqian Bian, Zhiping Mao, Yuxin Hou, Jingpei Xie, Pei Liu, Zhenwei Liu
We used molecular dynamics simulation (MD) methods to investigate the effect of diffused solutes and vacancies on the tensile deformation behavior of nano-polycrystalline Cu(Al)/AlCu/(Cu)Al layered heterostructures. Simulation results show that the Cu(Al)/AlCu/(Cu)Al layered heterostructure with Al-20% Cu has the highest ultimate strength and fracture strain. On this basis, gradient Cu solute in the
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Multiscale microstructural evolution of Fe–Ni–Al–Ti alloy with high magnetization Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-07 Si-Yi Chen, Ji-Bing Sun, Li-Zhu Wang, Hang-Qian Zhang, Xu-Ming Li, Chun-Xiang Cui
The Fe–15Ni–3Al–1Ti ribbons are produced by melt-spinning the annealed ingots at 10–40 m/s. The annealed ingots consist of FeNi grains and α-Fe-type grain boundary phase, forming a columnar grain microstructure in the vertical direction and getting the maximum saturation magnetic polarization () of 1.88 ± 0.03 T in the cross-section. Before and after the annealing, the ribbons form a cellular structure
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Structural, mechanical, electronic and thermodynamic properties of VH2 for hydrogen storage purposes Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-07 Hilal Küçük, Selgin Al
First principles calculations have been carried out to study structural stability of the cubic ( m), orthorhombic (Pnma) and tetragonal phases (I4/mmm and P4/mnm) of VH in which structural, elastic, mechanical, anisotropic, electronic and thermodynamic properties are determined. The evaluation of computed elastic constants related to the phases revealed that the m, Pnma and I4/mmm phases exhibit mechanical
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A first principle investigation of the CO gas adsorption property of pristine, cobalt (co), and phosphorus (P) doped BN nanosheets Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-06 Milon, Debashis Roy, Farid Ahmed
There has been an investigation into the sensing abilities of pristine as well as Co-doped and P-doped boron nitride nanosheets (BNNSs) in the detection of toxic carbon monoxide (CO) gas. We found the calculated adsorption energies are 0.06eV, 0.63eV, and 0.12eV for more stable structures with global minima. The physisorption of CO on BN nanosheets results in the formation of complex structures. We
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The electronic structures, elastic and thermodynamic properties of Ni3Sr and Ni3Ba intermetallics studied by first–principles calculation Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-06 Jinyu Qiao, Yi Hou, Ruyang Yan, Yuqi Wang, Xiaobo Ma, Hongcun Bai, Fengchun Pan, Xueling Lin, Hongsheng Zhao, Huanming Chen
The electronic, elastic and thermodynamic properties of NiSr and NiBa intermetallics are investigated based on first–principle calculation. It shows the formation energy is increased linearly and the stability decreased gradually with applied hydrostatic pressure increased. The applied strain takes an improvement effect on their stability. The stronger metal attribute of NiBa implies there are more
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Study of the effect of rare earth elements X(Pm, Ce, Pr, La) on the modification of NbN/Fe interface using first-principles calculations Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-04 Zulai Li, Huiwen Wang, He Wei, Wengao Zhang, Qitao Lv
This study presents an investigation of the basic properties of bulk phase NbN and bulk phase Fe as well as the impact of doping with rare earth elements (Pm, Ce, Pr, La) on the degree of bonding at the NbN/Fe interface using first-principles calculations. For each low-index surface of the two bulk phases, calculations were performed and analyzed. Based on the analyses, the selected NbN (211) and Fe
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Analysis of vibration and noise reduction performance of 3D flower-shaped resonance structure with low-frequency bandgap Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-04 Xian-duo Li, Shu-liang Cheng, Jia-yu Li, Yong-tao Sun, Shuo Wang, Ya-jun Xin, Qun Yan, Qian Ding, Hao Yan
In this paper, two single-phase acoustic metamaterials that can produce localized resonance effects are proposed. Dispersion curves and vibrational modes of each structure are plotted using finite element software, and the bandgap properties and bandgap opening mechanism of these structures are explored by comparing the energy band structures and vibrational forms. Then the topological optimization
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Influence of structural modifications on mechanical and magnetic properties of Co2FeGa full Heusler alloys: A comparative study on L21 and XA structures Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-04 Bilal Aladerah, Abdalla Obeidat, Mohammad-Khair Qaseer, Abdel-Monem M. Rawashdeh
In this study we are investigating the effect of pressure and tetragonal distortion of CoFeGa full Heusler compound in L2 and XA structures on the elastic, magnetic and thermomagnetic properties. Our approach for this is by using density functional theory (DFT) and Monte Carlo (MC) simulation. Our result reveals a significant effect of pressure on the magnetization and Curie temperature on both prototypes
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Vacancy and strain effects on electronic structures of monolayer hexagonal 1T-phase pdSe Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-02 Ameneh Deljouifar, Sahar Izadi Vishkayi, H. Rahimpour Soleimani
Two-dimensional transition metal dichalcogenides (TMDs) such as MoS and WS have traditionally been used, but Group-10 TMDs have recently attracted attention due to their small and tunable band gap and high mobility. This paper investigates the impact of vacancy and strain on the structure of hexagonal single-layer PdSe using density functional theory (DFT) calculations. The sublayers can introduce
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Investigation on structural, electrical and magnetic properties of ErFeO3: Sintered at different temperature Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-02 Nagendar Vankudothu, Bachu Srikanth, S. Shravan Kumar Reddy, N. Raju, M. Sreenath Reddy, Ch Gopal Reddy, P. Yadagiri Reddy
This investigation reports the effect, on structural, electrical, and magnetic properties of ErFeO orthoferrites, sintered at different temperatures: 800 °C, 1000 °C, and 1200 °C. XRD analysis confirms that all the samples exhibit a single-phase orthorhombic structure. Raman studies indicate no significant variation in the observed Raman modes with increasing sintering temperature, suggesting that
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Thermal noise energy regulation in a double-cavity magnomechanical system Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-02 Xianxin Shang, Xiaohan Cheng, Ziqiang Cheng, Aixi Chen, Wenjie Nie
We investigate the thermal transport characteristics in a double-cavity magnomechanical system with a yttrium iron garnet sphere. We explore mainly the performance parameter of the thermo-phonon flux flowing from the thermal bath of a mechanical motion into the magnomechanical system and study its dependence on the cavity field detuning and decay, the magnon-photon and magnon-phonon coupling strengths
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Tuning the magnetocaloric effect in GaAs quantum dot under the aegis of noise-anharmonicity interplay Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-01 Bhaskar Bhakti, Swarnab Datta, Manas Ghosh
Present study rigorously scrutinizes the of under the simultaneous influence of and . The of the anharmonic potential, the route of introduction of GWHN and the QD confinement interplay delicately to fine-tune the MCE. Anharmonicity of odd (even) parity diminishes (augments) the confinement of the system with respect to the anharmonicity-free state. Generally, multiplicative noise brings in larger
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Analytical modeling of photocurrent in double perovskite Cs[formula omitted]AgBiBr[formula omitted] X-ray detectors Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-01 Naznin Sultana, S.A. Mahmood
This work has developed a theoretical model to investigate the mechanisms of nonlinear steady-state photocurrent versus dose rate characteristics in CsAgBiBr-based X-ray detectors. The photocurrent analysis on CsAgBiBr-based X-ray detector shows that there is a photocurrent gain, primarily due to the presence of dark current. Charge injection from metal contacts is the primary source of dark current
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Enthalpy, mean energy, entropy, and Gibbs free energy of lithium dimer under magnetic field Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-03-01 R. Khordad, A. Ghanbari, B. Vaseghi, G. Rezaei, F. Taghizadeh
It is well known that the lithium diatomic molecule has important potential application in engineering, and industry. For this purpose, in this research, the thermal properties of the lithium diatomic molecule are theoretically calculated taking into account both an external magnetic field and Aharonov-Bohm (AB) flux. To this end, the interaction in the diatomic molecule is proposed as an improved
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High-pressure melting behaviors of calcite from first-principles simulation Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-29 Zhi-Xiang Xu, Fei-Yang Xu, Yang Liu, Huayun Geng, Zhi-Guo Li, Jianbo Hu
Calcite is a widely distributed and highly significant mineral on Earth. Understanding the physical properties and melting behavior of calcite facilitates the study of global carbon cycling, mantle dynamics, geological processes, and the structure and evolution of Earth and Earth-like planets. The existing experimental and theoretical data regarding calcite are not entirely consistent, and there is
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First-principles study on the effect of pressure on the adsorption of H2O on the Mg-montmorillonite (010) surface Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-29 Xiao Xu, Jian Zhao, Wei Gao, Ting-Ting Shi, Man-Chao He
The effect of pressure on HO adsorption on the montmorillonite surface is a crucial issue in geomechanics and high-pressure physics. In this paper, the effect of pressure on adsorption capability were calculated based on density-functional theory (DFT) for pressures ranging from 0 to 18 GPa, and the adsorption energies and structures of the HO molecules were analyzed with different surface coverages
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Electron transport properties of a parallel-coupled tri-quantum-dot system irradiated by a time-dependent external field Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-29 Zelong He, Qiang Li, Muhammad Aslam, Du Ran, Kongfa Chen, Xinwei Zhao
The photon-assisted electron transport properties through a parallel-coupled tri-quantum-dot system are studied using the time-dependent non-equilibrium Green's function theory. When a time-dependent external field irradiates a parallel-coupled three-quantum-dot system, the interaction between photons and electrons provides more novel transport characteristics. The average current can be switched between
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Structural, microstructural and morphological properties of Permalloy/Si(100) thin films Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-28 A. Kharmouche, O. Cherrad
We synthesized Permalloy NiFe (Py) thin films on Si (100) substrates, using physical vapor deposition technique under vacuum. We investigate the effect of the thickness of the magnetic layer, ranging from 174 to 307 nm, on the physical properties of these films. We used the X-ray diffraction technique to analyze the structure, the scanning electron microscope to investigate the microstructure and the
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Tunable electrical and magnetic properties of 2D SiC via adsorption and doping of atmospheric elements (H, C, N, and O) Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-27 Lingqin Huang, Liuqiang Gu, Haoyu Liu, Xiuyu Zhai, Xiaogang Gu, Junqiang Wang
The direct bandgap nonmagnetic semiconductor two-dimensional SiC has attracted extensive research attention recently due to its unique physical and chemical properties. The synthesis of materials is inevitably affected by atmospheric elements. In this paper, the effects of adsorption and doping of atmospheric elements (H, C, N, and O) on the structure, electronic, and magnetic properties of SiC were
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Cationic migration effect on the dielectric and magnetic properties of CoFe2O4/ZnO composites Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-27 Ningthoukhongjam Kirtimala Devi, Boris Wareppam, Loushambam Herojit Singh
The present paper focusses on the effect of cationic migration in the sintered CoFeO/ZnO composite. The increase in lattice parameter of the CoFeO after sintering indicates substitution of Zn. Mӧssbauer analysis of the samples indicates the transformation of composites to paramagnet in the sample sintered at 600 and 750 °C. At 900 °C, a low hyperfine field sextet was evolved complimented by MH loop
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Accurate asymmetrical minor loops modeling with the modified arctangent hysteresis model Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-26 Chafik Birouche, Meziane Hamel, Ahmed Nait Ouslimane, Ratiba Fellag, Mustapha Zaouia
In the area of automotive propulsion, electric motors experience core losses due to the presence of higher harmonic frequencies, particularly those arising from pulse width modulation switching. Consequently, it is required to establish a practical model capable of characterizing the hysteresis loops in electrical steel when subjected to harmonic excitations. Nonetheless, existing dynamic models may
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Laser-field-mediated Rashba and Dresselhaus spin–orbit control in GaInAs/AlInAs quantum wells Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-26 Wen Liu, Xue Li, Jiyong Fu
For more possibilities in exploring the spin–orbit (SO) control in two-dimensional (2D) semiconductor quantum wells, we resort to the laser field by constructing a generic model including both the axial and transverse field components relative to the well-growth direction, with the axial one primarily modifying the structural potential of the well and the transverse one mainly altering the electron
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Localize surface plasmon resonance of gold nanoparticles and their effect on the polyethylene oxide nanocomposite films Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-26 Mohammad A. Alebrahim, Ahmad A. Ahmad, A.B. Migdadi, Qais M. Al-Bataineh
Colloidal Gold nanoparticles (AuNPs) with sodium citrate coating were successfully synthesized using a chemical reduction method with an average spherical size of about 20 nm dispersed in the water with high stability. The localized surface plasmon resonance (LSPR) peak was studied by experimental measurement and Mie theory. The absorbance spectrum of AuNPs exhibits a fingerprint peak in the 500–600
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Synthesis, structural and magnetic characterizations of Li4Cu1-Ni TeO6 ( x = 0, 0.1, 0.2, 0.5, and 1) Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-26 Ashiwini Balodhi, Brianna Billingsley, Tai Kong, Min Gyu Kim
We investigated the effect of Ni doping in a recently proposed quantum spin liquid (QSL) candidate LiCuTeO. We performed a comprehensive study on the structural and magnetic properties. We find that the anti-site disorder between Li and Cu persists until 50% Ni doping in which Ni and Cu occupy different crystallographic sites. As a result, while Cu sits in both triangular and honeycomb layers in LiCuTeO
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Structure, Spectroscopy, and Theoretical insights on Co-crystals of 2,4-Diamino-6-Methyl-1,3,5-Triazine Bis(4-Aminobenzoic acid) Monohydrate as a promising anti-cancer agent Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-25 Akshay Kalyan S, N. Kanagathara, Marchewka M.K, Jan Janczak, K. Senthilkumar
Co-crystals of 2,4-diamino-6-methyl-1,3,5-triazine bis (4-aminobenzoic acid) monohydrate (hereafter named DMTAB) have been grown from a slow solvent method at room temperature. Single crystal XRD reveals the centrosymmetric nature of the grown crystal with the space group. Hirshfeld Surface analysis has been performed to visualize and analyse the spatial distribution of intermolecular interactions
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A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-24 İlknur Kars Durukan, Yasemin Oztekin Ciftci, Hatice Tekin
Some theoretical calculations of CoTiX(X:P, As, Sb) Half-Heusler(HH) compounds in MgAgAs-type structure have been analyzed using density functional theory (DFT). These Half-Heusler compounds are stable mechanically, and CoTiAs are entirely isotropic, whereas CoTiP and CoTiSb are anisotropic. Mechanical properties indicate that they have a ductile nature in all three compounds. In addition, elastic
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Simultaneous effects of the position dependent mass and magnetic field on quantum well with the improved Tietz potential Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-24 Esin Kasapoglu, Melike Behiye Yücel, Carlos A. Duque, Miguel E. Mora-Ramos
In this study, we explored the synergistic impact of position-dependent mass and magnetic field on the electronic and optical properties of quantum wells, featuring an enhanced Tietz potential confinement incorporating both standard Morse and improved Rosen–Morse potentials, as influenced by variations in the structural parameter. Calculations were conducted within the framework of effective mass and
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Origin of linear magnetoresistance in Bi2Te3 topological insulator: Role of surface state and defects Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-24 Nabakumar Rana, Pintu Singha, Suchandra Mukherjee, Subarna Das, Gangadhar Das, Apurba Kanti Deb, Sujay Chakravarty, S. Bandyopadhyay, Aritra Banerjee
Connection between topological surface states (TSS) and large linear magnetoresistance (LMR) is established in tetradymite BiTe through tuning of native defects. Thorough analysis of temperature dependent synchrotron X-ray diffraction data quantifies 0-D, 1-D and 2-D defect concentrations. Plausible variation of antisite defects is explained via carrier concentration data. Resistivity data divulge
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The effect of Coulomb interaction on optical absorption of a quantum well wire Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-23 V. Ustoglu Unal, M. Tomak, E. Aksahin
The optical absorption coefficient in GaAs/AlGaAs cylindrical parabolic quantum wire (QW) with an applied static-electric field is studied in detail. The Schrödinger equation is solved within the effective mass approximation and an analytical solution is used for the electronic structure of cylindrical QW. The main aim is to clarify the effect of the Coulomb interaction on the exciton-related optical
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Effect of Zn substitution on magnetic properties and magnetic entropy change in La0.7Ba0.25Nd0.05Mn1-Zn O3 (x = 0.03 and 0.05) synthesized by using sol-gel method Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-23 D.R. Munazat, B. Kurniawan, D.S. Razaq, M. Manawan, W.H. Shon, J.S. Rhyee, D. Nanto
This investigation explored the structural, magnetic, and magnetic entropy change characteristics of LaBaNdMnZnO ( = 0.03 and 0.05) synthesized through the sol-gel method. The structural analysis revealed the crystallization of both samples in a Rhombohedral structure with the R-3c space group. The examination of magnetic properties indicated a suppression in magnetic behavior, with the ferromagnetic-paramagnetic
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Design a low-frequency vibration energy harvesting device based on a square spiral beam local resonant phononic crystal Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-23 Zhemin Chai, Tong Zheng, Jiawei Xiang
Self-powered miniature wireless sensors play a crucial role in Internet of Things technology. Harvesting low-frequency environmental vibrations to achieve self-powering of sensors is a current hot topic in research. In this study, a square spiral beam local resonant phononic crystal is designed for low-frequency vibrational energy harvesting. Initially, the bandgap and vibrational modes of an ideal
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First-principles study on electronic, mechanical, and optical properties of pressure-induced vanadium-based perovskite KVO3 Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-21 Razia Khan Sharme, Md Rafiqul Islam, Md Amran Sarker, Md Solayman, Md Al Momin, Md Rasidul Islam
Vanadium-based compounds exhibit a variety of excellent characteristics due to their variable oxidation states. In this study, Density Functional Theory (DFT) is performed to investigate the structural, electronic, mechanical, and optical properties of KVO under high pressure. The thermodynamical and mechanical stabilities under high pressure are probed by the negative value of formation enthalpy and
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Spectroscopic screening and performance parameters of hybrid perovskite (CH3CH2PH3PbI3) using WIEN2k and SCAPS-1d Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-21 Tarun Kumar Joshi, Giriraj Sharma, Yogita R. Sharma, Ajay Singh Verma
Herein, we propose that the commonly used methylammonium cation (CHNH) in CHNHPbI (MAPbI) be replaced with ethyl-phosphonium cation CHCHPH (EP), allowing stronger electronic coupling between the PbI octahedra and the organic cation and thereby increasing its stability. This paper will examine EP based hybrid perovskite (CHCHPHPbI or EPPbI) as an alternative absorber material for photovoltaic cells
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Tuning Landau level gap in bilayer graphene on polar substrates Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-21 O. Benhaida, E.H. Saidi, L.B. Drissi
We study the effect of carrier interactions with surface optical phonons on the band properties of graphene bilayers induced by polar substrates within the presence of a magnetic field. Employing an analytical method grounded in Lee-Low-Pines theory, we calculate the Hamiltonian spectrum of the Fröhlich type. Our primary focus is on the examination of the alteration in the band gap within the zero-energy
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First-principles prediction of two-dimensional NiI3 monolayer with adsorbed metal atoms Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-20 Wenchuan Huang, Shujing Li
Monolayer NiI is a new two-dimensional (2D) intrinsic ferromagnetic Dirac half-metal material, and has attracted widespread attention due to its high Curie temperature and large magnetic anisotropy. In this work, we use first-principles calculations to study the physical properties of 2D NiI monolayer with adatom Y (Y=Li, Al, Mg, Ga). Our calculations show that Mg transforms the NiI monolayer from
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First principle study of structural, electronic, optical, and thermoelectric properties of Zr1-x MxNiSn (M = Ta, Nb and x = 0.25, 0.5, 0.75) half Heusler compounds: Green energy applications Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-19 Dinesh Kumar, Prakash Chand
In the present paper, the physical properties of doped Zr MNiSn (M = Ta, Nb and x = 0.25, 0.5, 0.75) half Heusler compound were investigated using density functional theory (DFT) with GGA-PBE and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potentials. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) technique was used as incorporated in the WIEN2k code. The band structures, as well
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Single crystal synthesis and characterization of proposed eight-fold degenerate topological material Bi2PdO4 Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-19 Sayan Routh, Sayan Atta, Tushar Kanti Bhowmik
Materials with nonsymmorphic symmetries have numerous applications and have recently come to the forefront as potentially containing novel topological states of matter, such as eight-fold fermions. In this paper, we report the single crystal growth of eight-fold degenerate topological material, BiPdO via melt-growth technique. The structural properties and chemical composition are confirmed by X-ray
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Athermal phosphate glass matrix at room temperature investigated by thermal lens Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-18 José C. S. Filho, Sergio C. Zilio, Nilmar Camilo, Viviane Pilla, Anielle C.A. Silva, Noelio O. Dantas, Acácio A. Andrade
The effects of substitution of AlO by KO in the raw materials for preparing phosphate glasses have been investigated using interferometer and thermal lens techniques. When the KO content reaches ∼9 wt%, both techniques present an athermal behavior, with a temperature coefficient of the optical path ds/dT equal to zero. From the interferometer measurements, a linear shift of the long period in the interference
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The influence of hydrogen and oxygen vacancy concentrations on diffusion coefficients of oxide and hydride ions in reduced barium titanate oxyhydride using molecular dynamics simulation Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-17 Maasume Goudarzi, Mehran Gholipour Shahraki
A molecular dynamics method with a reax force field has been employed to investigate the effect of hydrogen and oxygen vacancy concentrations on the diffusion of oxygen and hydrogen atoms in BaTiOH□. The result shows that by using this force field, the BaTiOH□ samples are stable under the condition of x < 0.18. Therefore, the samples have been simulated under conditions of (x-y) <0.15, y < 0.18 and
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Chemical bath deposition-based synthesis of tin sulfide on silicon substrate and its application as a photodetector Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-17 Sucheta Sengupta, Rakhi Grover
Tin sulfide (SnS) is an attractive compound semiconductor for photovoltaic and sensing applications because of its abundance and non-toxicity. In the present work, the synthesis of SnS thin films on silicon substrates by chemical bath deposition (CBD) technique has been demonstrated. Tin chloride (SnCl.2HO) and thiourea were used as the tin and sulfur sources to deposit the SnS films with triethanolamine
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Thermodynamic properties of an artificial molecule quantum rings: Geometric and external field effects Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-17 L.G. Lafaurie, Y.A. Suaza, D. Laroze, W. Gutiérrez, J.H. Marín
A systematic study of the thermal properties of an artificial molecule formed by a single electron embedded in two laterally coupled quantum rings under external probes: magnetic and static electric fields was carried out. The eigen-states and eigen-values of the Hamiltonian in the effective mass approximation were obtained numerically. By varying the distance between the centers of the rings, it was
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Optical, electrical, and structural properties of polyethylene oxide/fullerene nanocomposite films Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-17 Ahmad D. Telfah, Sahar Abdalla, Hela Ferjani, Carlos J. Tavares, Johannes Etzkorn
Polyethylene oxide (PEO)/fullerene (C60) nanocomposite films were synthesized through a solution mixing and casting method. The influence of increasing C60 concentration on thermal stability was evident in thermogravimetric analysis (TGA) profiles. TGA, employed to assess the thermal stability of polyethylene oxide (PEO) films, revealed a gradual weight loss below 200 °C and pronounced degradation
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Nanostructured TiO2 thin films sputtered at room temperature as electron transport layer for flexible perovskite solar cell applications: Impact of varying RF power Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-17 Hanadi Baqandwan, Siti Azrah Mohamad Samsuri, Mohd Mahadi Halim, Mohd Zamir Pakhuruddin
This work examines the adoption of radio frequency (RF) sputtering at power ranging from 100 to 300 W to deposit nanostructured titanium dioxide (TiO) thin films on indium tin oxide (ITO)-coated polyethylene terephthalate (PET) flexible substrate (ITO/PET) at room temperature. At higher RF power, X-ray diffraction (XRD) results exhibited evolution from amorphous into crystalline anatase with preferred
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Boosting the optical, dielectric, and ferromagnetic properties of BiFeO3–BaTiO3 ceramics by Eu substitution Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-17 Houda Krir, F. Gadhoumi, N. Abdelmoula, D. Mezzane, H. Khemakhem
This study investigates the impact of incorporating Eu into 0.8BiFeO-0.2BaTiO ceramics (0.8 (BiEuFeO) - 0.2BaTiO for x = 0 and 0.05) through cost-effective solid-state sintering. Analyzing structural, microstructural, optical, ferromagnetic, and dielectric properties, it confirms pure perovskite structures exclusively crystallizing in the rhombohedral phase. Eu integration yields homogeneous distribution
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Band gap engineering and enhanced optoelectronic performance by varying dopant concentration in RbSr1−xSnxCl3: Ab-inito study Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-16 Sahadat Jaman, Md. Borhanul Asfia, Mohammad Abdur Rashid
In the pursuit of eco-friendly solar cells, the exploration of lead-free perovskite halides has gained momentum. This study examines tin (Sn) doping effects on RbSrCl, a lead-free perovskite, using density functional theory (DFT). Systematically varying Sn doping (25%, 50%, 75%, 100%), the research reveals consistent mechanical stability of the doped systems. Notably, an inverse relationship emerges:
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Elastic, mechanical and thermodynamic properties of technetium-based perovskites XTcO3 (X = K, Rb) compounds Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-15 Toufik Nouri, Friha Khelfaoui, Kadda Amara, Abdelmadjid Bouhemadou, Fadila Belkharroubi, Y. Al-Douri
calculations are employed to determine the structural, mechanical, elastic, electronic and thermodynamic properties of perovskite oxides XTcO (X = K, Rb). From the computed structural properties, KTcO and RbTcO are found to be stable with equilibrium lattice constants; 7.3943 Bohr and 7.4909 Bohr, respectively. From electronic structure results, a metallic character is remarked for both compounds.
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Synthesis, characterization, and biosensing performance of cobalt sulphide reinforced polyaniline composites Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-15 Jeevagan K, Chithra Lekha P, Marini L, Padmanabhan Mk, Vajjiravel M, Jagannathan K
In this work, the CoS was synthesized by the solvothermal method. The PANI and PANI-CoS composites (1, 5, and 15 wt % CoS in the PANI matrix) were synthesized by the oxidative polymerization method. The PXRD pattern confirmed CoS and PANI peaks matched with JCPDS cards. CoS was successfully embedded in the PANI matrix. The surface morphology of the CoS microspheres is are flower-like and shows crossed
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Characterization of the effective electroelastic properties of piezoelectric composite containing spatially oriented inclusions Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-14 Xin pei Li, Lu Li, Lian he Li
As a novel type of smart material, piezoelectric quasicrystal materials(PQCs) refer to quasicrystal materials that exhibit piezoelectric effects. This paper focuses on the shape, volume fraction, and orientation of inclusions to investigate the effective electroelastic properties of PQCs with spatially oriented inclusions. With the aid of Mori-Tanaka theory, the equivalent inclusion method and orientation
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Structure and magnetic properties of a La0.75Sr0.25Cr0.90O3−δ single crystal Phys. B Condens. Matter (IF 2.8) Pub Date : 2024-02-14 Kaitong Sun, Yinghao Zhu, S. Yano, Qian Zhao, Muqing Su, Guanping Xu, Ruifeng Zheng, Ying Ellie Fu, Hai-Feng Li
We have successfully grown large and good-quality single crystals of the LaSrCrO compound using the floating-zone method with laser diodes. We investigated the crystal quality, crystallography, chemical composition, magnetic properties and the oxidation state of Cr in the grown single crystals by employing a combination of techniques, including X-ray Laue and powder diffraction, scanning electron microscopy