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A Canonical Transformation for the Anderson Lattice Hamiltonian with f–f Electron Coupling Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2024-2-26 Guang-Lin Zhao
In this work, a new canonical transformation for the Anderson lattice Hamiltonian with f–f electron coupling was developed, which was further used to identify a new Kondo lattice Hamiltonian. Different from the single impurity Kondo effect, the resulted new Kondo lattice Hamiltonian only includes the spin-flip scattering processes between conduction electrons and f-electrons, while the normal process
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Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2024-2-23 Lemessa Asefa Eressa, Zeleke Deressa Gerbi
In this study, the structural, electronic, optical, elastic, and thermodynamic properties of Ytterbium chalcogenides YbX (X = S, Se and Te) were computed within the first principles using generalized gradient approximation (GGA) as implemented in the pseudopotential plane wave approach. The equilibrium total energy for YbX (X = S, Se, and Te) was calculated as a function of the energy cutoff, k-point
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Enhancement in the Electrocatalytic and Optoelectronic Performance of Cost-Effective Counter Electrode VO2 for Dye-Sensitized Solar Cell (DSSC) Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2024-1-16 Varsha Yadav, Rahul Bhatnagar, Upendra Kumar
Dye-sensitized solar cells (DSSCs) have garnered significant attention in the scientific community for more than two decades due to their cost-effectiveness, convenient manufacturability, little toxicity, and straightforward preparation methodology. In this study, we present a cost-effective alternative to the platinum electrode for DSSCs, which serves as the counter electrode. The utilization of vanadium
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Effect of Oxygen Mixing Percentage on Mechanical and Microwave Dielectric Properties of SrBi4Ti4O15 Thin Films Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-12-12 A. Rambabu, K. C. James Raju, Polamarasetty P. Kumar, Ramakrishna S. S. Nuvvula, Baseem Khan
Aurivillus oxide thin films with nanostructures attained much interest due to their structural stability, outstanding ferroelectric, and dielectric properties. This manuscript reports the influence of oxygen mixing percentage (OMP) on structural, nanomechanical, and microwave dielectric properties of strontium bismuth titanate (SrBi4Ti4O15) thin films. SrBi4Ti4O15 films were successfully fabricated
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Tailoring Multiferroic Characteristics in LaFeO3 Nanocrystals via Rare-Earth Pr3+ Doping Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-12-9 Ramesh Kumar Raji, Tholkappiyan Ramachandran, Fathalla Hamed, Srinivasa S
Multiferroic materials have sparked significant interest in the realm of materials science because of their potential impact on various device applications. This study focuses on the synthesis of nanocrystalline La1−xPrxFeO3 (LPFO) materials, where x can be either 0 or 0.5, using a solid-state technique. The aim is to gain insights into their structural, optical, dielectric, and magnetic properties
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The Study on the Decolorization and Properties of Bismuth Glass Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-11-28 Sung-Hung Lan, Wei-Xiang Wang, Chien-Chon Chen, Hsi-Wen Yang
PbO glass has an adverse effect on the environment; the bismuth glass has a high refractive index, low melting temperature, softening temperature, and glass transition temperature (Tg), so that it can be used as a lead-free glass, used in optoelectronics, electronics, optics, and other components, which bismuth glass has been proved to be an important replacement material. Due to the higher melting
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Structural, Electronic, Dynamic, and Optical Properties of 2D Monolayer Tungsten Telluride (2H-WTe2) under Small Biaxial Strain Using Density Functional Theory (DFT and DFT + U) Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-11-23 Mulugeta Woldesenbet, Nebiyu Debelo, Menberu Woldemariam
The structural, electronic, vibrational, and optical properties of 2D- 2H-WTe2 monolayer are investigated using density functional theory with respect to a plane wave ultrasoft pseudopotentials (PW-USPPs) in a generalized gradient approximation (GGA) and with the Hubbard potential (GGA + U). The equilibrium state properties such as lattice parameters, unit cell volume, bulk modulus, and its derivative
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Temperature Dependence Study of Water Dynamics in Fluorohectorite Clays Using Molecular Dynamics Simulations Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-11-17 H. O. Mohammed, K. N. Nigussa
We have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. We have focused on the translation dynamics of water in bihydrated states within the context of water dynamics in clays. We concentrated on temperatures between 293 and 350 K, i.e., the range important to daily life wastewater handling. A natural clay
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Electronic Properties of a Novel Boron Polymorph: Ogee-Borophene Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-10-27 B. Sarikavak-Lisesivdin, S. B. Lisesivdin
In this computational study, a novel borophene polymorph, Ogee-Borophene, characterized by irregular decagon-shaped hollows was reported. The structure involves a deviation from hexagonal configurations found in all other known borophene polymorphs. The decagon-shaped hollow is highly related to the anisotropy of the structure, which results in three types of boron atoms with different electronic properties
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Variation of Bulk Modulus, Its First Pressure Derivative, and Thermal Expansion Coefficient with Applied High Hydrostatic Pressure Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-10-12 Manaf A. Mahammed, Hamsa B. Mohammed
Throughout this work, the equations of variation of the isothermal bulk modulus, its first pressure derivative, and the volumetric thermal expansion coefficient as a function of pressure were derived based on the Birch–Murnaghan equation of state (B–M EOS). The bulk modulus and its first derivative at ambient temperature for nine elements were extracted by fitting the published experimental pressure–volume
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Dispersion Properties of Surface Waves Decaying in Red-Shifted and Blue-Shifted Gaps in Photonic Hypercrystals Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-10-7 Hasnain Haider, Munazza Zulfiqar Ali
The dispersion characteristics of surface waves for transverse electric and magnetic polarization modes of photonic hypercrystals (PHC) are theoretically explored. PHC are composed of a dielectric and hyperbolic metamaterial (HMM) with thin layers of both metal and dielectric surface waves that decay inside red-shifted gaps have a negative group velocity, whereas surface waves that decay inside traditional
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Computation of the Dielectric and Optical Properties of Dimethylammonium Tin Triiodostanate (II) Perovskite for Solar Cell Application Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-9-28 Perpetua Jelimo Chemaoi, Philip Otieno Nyawere, Christopher Mkirema Maghanga
Hybrid halide perovskites are promising photovoltaic materials for use in solar cells. The ongoing research on perovskites have shown that these materials are potential light-harvesting mediums. The optical properties of dimethylammonium triiodostanate (II) (DASnI3) a hybrid halide perovskites needs to be studied because it can be a good light absorber material due to the wide band gap exhibited. The
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Theoretical Investigation of the Interplay of Superconductivity and Magnetism in Ba1−xKxFe2As2 Superconductor in a Two-Band Model by Using the Bogoliubov Transformation Formalism Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-8-29 Gedefaw Mebratie, Tigabu Bekele
The main focus of this article is to investigate the theoretical interplay of magnetism and superconductivity in a two-band model for the iron-based superconductor Ba1−xKxFe2As2. On the basis of experimental results, the two-band model Hamiltonian was considered. We obtained mathematical statements for the superconductor Ba1−xKxFe2As2 superconducting (SC) transition temperature, spin-density-wave (SDW)
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Gate Voltage-Modulated Conductance in Zigzag Graphene Nanoribbon Junctions Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-8-25 Ming Li, Zhi-Bo Feng, Zheng-Yin Zhao
Using the Green’s function method, we study the modulation of the conductance in zigzag graphene nanoribbon (ZGNR) junctions by the gate voltages. As long as the difference between the gate voltages applied on the left and right ZGNRs (ΔV) remains unchanged, the conductance profiles for different cases are exactly the same, except to a displacement along EF-axis. It is found that the transmission of
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The Study of Transport Properties of (III−Mn) V Diluted Magnetic Semiconductors Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-8-24 Edosa Tasisa Jira, Habte Dulla Berry
We investigated the transport properties of diluted magnetic semiconductors (DMSs) theoretically by using the Heisenberg and Ruderman–Kittel–Kasuya–Yosida (RKKY) exchange interaction models by considering both spin and charge disorder. The formalism is applied to the specific case of . Using the Heisenberg model and the Green function formalism the total thermal excitation of the magnon is calculated
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Electronic-, Optical-, and Temperature-Dependent Carrier Mobility Simulations of Perovskite-Type Liganded PbS Quantum Dot Array Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-8-17 Kenta Kumakura, Chih-Chieh Chen, Tomah Sogabe
Recent experimental results suggest that higher mobility of perovskite-type ligand passivated PbS quantum dots (QDs) could be useful for efficient solar cell applications. However, theoretical understanding of the mechanism through first principal modeling is still lacking. In this study, electronic-, optical-, and temperature-dependent carrier mobility for perovskite ligand passivated PbS QD array
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Degradation of Metronidazole from Aqueous Environment Using Hydrothermally Synthesized ZnO, N-Doped ZnO, and ZnO/AC Nanoparticles Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-6-28 Masuma Bagum, Shariful Islam, Easir Arafat Khan, Jahirul Islam Khandaker, Farid Ahmed
ZnO, ZnO (calcined at 400°C), nitrogen-doped ZnO nanoparticles, and activated carbon (AC) impregnated with ZnO (ZnO/AC) nanocomposites were synthesized by the hydrothermal method. The structural, morphological, and optical properties of the synthesized complexes were studied by X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), scanning electron microscopy (SEM), transmission electron
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Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-6-5 Mohammad Jahidul Islam, Md. Sabbir Hasan Sohag, Unesco Chakma, Ajoy Kumer, Md. Monsur Alam, Mohammed Nazrul Islam Khan
The stannite structured ZnAg2SnS4 was developed from its parent composition ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands for photocatalytic effect on organic and waste water treatment have been increasing around the globe. First and foremost, the geometry optimization was performed by density functional theory (DFT) of the generalized gradient approximation
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Photo Thermal Diffusion of Excited Nonlocal Semiconductor Circular Plate Medium with Variable Thermal Conductivity Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-4-26 Shreen El-Sapa, Khaled Lotfy, Alaa A. El-Bary, M. H. Ahmed
To examine the effects of the nonlocal thermoelastic parameters in a nanoscale semiconductor material, a novel nonlocal model with variable thermal conductivity is provided in this study. The photothermal diffusion (PTD) processes in a chemical action are utilized in the framework of the governing equations. When elastic, thermal, and plasma waves interact, the nonlocal continuum theory is used to
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Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-4-4 Jianhua Zhu, Liping Hao, Jing Pan, Xingyi Tan
The manuscript substantiates the structural and electronic properties of covalent triazine frameworks (CTF)/As van der Waals heterostructures (vdWh) employing the standard first-principles calculation method. The numerical results designate that the CTF/As vdWh has robust crystal structures, a type-II band alignment (BA), and an indirect bandgap of 1.44 eV. The calculated results demonstrate that the
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The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-2-23 Mulugetta Kassa, Nebiyu Debelo, Menberu Woldemariam
In this study, the structural, electronic, elastic, phonon vibration, thermodynamic features, and optical properties of the orthorhombic phase of (space group Pnma) were examined by first-principles calculations utilizing the plane wave ultrasoft pseudopotentials in generalized gradient approximations (GGAs) and with Hubbard on-site correction (DFT + U). To improve the value of the band gap, the exchange
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First-Principles Study of the Quasi-Particle and Excitonic Effect in o-BC2N: The GW + BSE Study Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2023-1-30 Genene Shiferaw Aga, Pooran Singh, Chernet Amente Geffe
Ternary boron-carbon-nitride compounds are the hardest, chemically stable, and most applicable semiconductors in optoelectronic devices. We investigate the quasi-particle and excitonic properties of type II o-BC2N using many-body perturbation theory (MBPT). The state-of-the-art GW and BSE methods were used to determine the accurate band gap and excited-state characteristics of this material. We simulate
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Photodetector Based on Titanium Oxide Nanoparticles Produced via Pulsed Laser Ablation Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-10-28 Ban A. Bader, Iman H. Hadi, Muna Y. Slewa, Khawla S Khashan, Farah A. Abdulameer
TiO2 nanoparticles (NPs) were produced via utilized nanosecond laser ablation of titanium in water. The description of these NPs was employed utilizing XRD, SEM, and UV-VIS. Then, optoelectronic properties were investigated via a drop-casting of TiO2 NPs on the Si wafer substrate. XRD results show the formation of anatase TiO2. The SEM exhibits a spherical shape with sizing changing from 5 nm to 50 nm
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Structural and Morphological Properties of Single and Mixed Halide Pb-Based Perovskites Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-10-11 Kanij Fatema, Mohammad Tanvir Ahmed, Md. Kamal Hossain, Farid Ahmed
Single and mixed-halide perovskite solar cells have attracted much research attention in recent years due to the conditions of low-cost thin film solar cell technology. For this current research, perovskite materials CH3NH3PbCl3, CH3NH3PbI2Cl, CH3NH3PbICl2, and CH3NH3PbI3 have been synthesized and deposited on clean glass substrates by spin coating process. The structural and morphological properties
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Enhanced Light Emission from Type-II Red InGaN/GaNSb/GaN Quantum-Well Structures Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-9-26 Seoung-Hwan Park, Jong-In Shim, Dong-Soo Shin
Electronic and optical properties of type-II InGaN/GaNSb/GaN quantum-well (QW) structures are investigated by using the multiband effective mass theory for potential applications in red light-emitting diodes. The heavy-hole effective mass around the topmost valence band is not affected much by the insertion of the GaNSb layer, and the optical matrix elements are greatly increased by the inclusion of
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Dielectric and Impedance Spectroscopic Investigation of (3-Nitrophenol) -2,4,6-Triamino-1,3,5- Triazine: An Organic Crystalline Material Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-09-05 N. Kanagathara, S. Sankar, L. Saravanan, V. Natarajan, S. Elangovan
This article presents the investigation of dielectric and impedance spectroscopic properties of an organic product of 3-nitrophenol -2,4,6-tri amino-1,3,5- triazine (3NPTAT) single crystal, synthesized from melamine and m-nitrophenol. Comprehensive dielectric studies and charge transportation properties of the grown 3NPTAT crystal are given. The dielectric characteristics of the specimen were carried
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Characterization of Blue Tourmaline from Madagascar for Exploring Its Color Origin Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-09-02 Ming Li
In the research, spectroscopic studies of tourmaline for color origin were performed by X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, and X-ray photoelectron spectroscopy. The research work emphasized the analysis of transition metal atoms, including their valence state and coordination number, in order to better understand the effect of transition metal
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Comparison of Coulomb Impurity, Longitudinal Acoustic Phonons, and Surface Optical Phonons Affecting the n = 0 Landau Level in Monolayer Graphene Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-08-31 W. H. Ji, H. T. Yang, S. L. Ban
The influences of a charged Coulombic impurity with screened effect and carrier-phonon interaction on the n = 0 Landau level in monolayer graphene with a polar substrate under a high static magnetic field are discussed to compare the competition among the impurities, the longitudinal acoustic phonons in the graphene plane and the surface optical phonons on the substrate. A method of linear combination
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Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-08-18 N. Kanagathara, V. J. Thanigaiarasu, V. Sabari, S. Elangovan
The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory using B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle, and dihedral angle are determined by DFT methods and are well agreed with
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Laser Short-Pulse Effect on Thermodiffusion Waves of Fractional Heat Order for Excited Nonlocal Semiconductor Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-08-12 Areej A. Almoneef, Shreen El-Sapa, Kh. Lotfy, A. El-Bary, Abdulkafi M. Saeed
In this work, the thermal effect of a laser pulse is taken into account when mechanical-thermodiffusion (METD) waves are studied. The nonlocal semiconductor material is used when interference between holes and electrons occurs. The fractional technique is applied on the heat equation according to the photo-thermoelasticity theory. The governing equations describe the photo-excitation processes according
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Coupling of Photonic Crystal Surface Modes Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-08-10 Melike Behiye Yücel
Guiding and evanescent coupling properties of surface modes bound to the interfaces of two-dimensional photonic crystals in close proximity are numerically demonstrated. Interacting photonic crystals are composed of silicon pillars in air, where their outermost layers facing each other are annular. Surface modes are identified through supercell band structure computations, while their excitation by
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First-Principles Calculations to Investigate Structural, Electronic, Optical, and Elastic Properties of Ceria Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-06-03 Lemessa Asefa Eressa, Teshome Gerbaba Edossa
The structural, electronic, optical, and elastic properties of Ceria (CeO2) were investigated using local density approximation (LDA), PBE, DFT + U, and PBE0 approximations. In all approximations, the convergence test of total energy with respect to kinetic energy cutoff, k-point, and lattice constant of CeO2 was performed consequently to increase the accuracy of computations. The O (2p)-Ce (4f) bandgap
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Compatibility of Environmentally Friendly Insulating Gases CF3I and c-C4F8 with Cu Contacts Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-05-29 Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan
The gas-solid compatibility between environmentally friendly insulating gas and copper contacts is worth studying. In this paper, based on density functional theory, the adsorption calculation of CF3I, c-C4F8, five typical decomposition gases, and Cu (1 1 1) surface was carried out. The adsorption energies, transferred charges, charge densities, and densities of states were calculated for different
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Synthesis of Nickel-Zinc Ferrite Nanoparticles by the Sol-Gel Auto-Combustion Method: Study of Crystal Structural, Cation Distribution, and Magnetic Properties Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-05-28 Sarwar Hasan, Bruska Azhdar
Spinel ferrite nanocomposites of Ni1–xZnxFe2O4 (x = 0.25 and 0.75) were synthesized by sol-gel auto-combustion and annealed between 250°C and 1000°C. A single-phase spinel structure was found through X-ray diffraction (XRD). The crystallite size is in the range of 17.55–66.98 nm, and lattice parameters are in the range of 8.351–8.434 Å. X-ray analysis revealed a slight shift of the peaks towards shorter
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Single-Phase Silicate Phosphors (Ba1.3Ca0.7−xSiO4:xDy3+) Doped with Dysprosium for White Solid-State Lighting Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-05-24 Desta R. Golja, Francis B. Dejene, Jung Yong Kim
Single-phase phosphors have potential advantages such as simple processability, competitive cost, and other optical and optoelectronic properties. Hence, in this study, the silicate phosphors (Ba1.3Ca0.7−xSiO4:xDy3+) doped with Dy3+ ions (x = 0.01–0.05) were synthesized and characterized in detail. X-ray diffraction patterns showed that all the silicate phosphors have a τ-phase hexagonal unit cell
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Comparative Study on the Crystallite Size and Bandgap of Perovskite by Diverse Methods Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-05-17 Mohammad Tanvir Ahmed, Shariful Islam, Farid Ahmed
This research demonstrates the fast synthesis of CH3NH3PbBr3 perovskite powder via antisolvent addition and further thin-film synthesis by one-step spin coating. The structural and optical properties are investigated via X-ray diffraction, Fourier-transform infrared spectroscopy, and UV–Vis spectroscopy. Crystallite sizes are compared by three different size estimation techniques, which range between
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Synthesis of CoFe2O4/Graphene Oxide-Grafted Tetraethylenepentamine for Removal of Cr (VI) from Aqueous Solution Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-05-13 Hui Pan, Donglin Zhao, Li Wang
In this study, amino-functionalized magnetic graphene-based composite TEPA-GO/CoFe2O4 (TGOM) was prepared by a simple one-step hydrothermal reaction and applied to the removal of Cr (VI) from wastewater. The removal of Cr (VI) by TGOM has the characteristics of high removal efficiency and excellent cycle performance. The maximum adsorption capacity is 114.81 mg/g, and the adsorption efficiency can
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Adsorption of Water Molecule in Graphene/MoS2 Heterostructure with Vacancy Defects in Mo Sites Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-04-11 Hari Krishna Neupane, Narayan Prasad Adhikari
First-principle calculations based on the spin-polarized density functional theory (DFT) with vdW corrections by DFT-D2 approach have been carried out to study structural, electronic, and magnetic properties of water-adsorbed graphene/MoS2 heterostructures (system-I), and water-adsorbed graphene/MoS2 heterostructures with vacancy defects in Mo sites (systems-II). We consider vacancy defects in different
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Oxygen Dependence of Formation, Electronic State Transition, and Spin Polarization for Anatase TiO2: A Comprehensive Study Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-04-11 L. L. Shan, R. M. Fan, Y. Sun, F. P. Zhang, G. L. Zhang, G. Q. Qin
The stability, geometry, microstructure, and specie combination together with the electronic states of the anatase TiO2 with oxygen defect content of 0%, 3.125%, 6.25%, and 12.5% have been intensively studied within the framework of the density functional theory method. The results show that the TiO2 with an oxygen defect is not as stable as intrinsic TiO2. The compound formation enthalpy Ef and the
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Quantum Dot Phase Transition Simulation with Hybrid Quantum Annealing via Metropolis-Adjusted Stochastic Gradient Langevin Dynamics Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-04-11 Shiba Kodai, Ryo Sugiyama, Koichi Yamaguchi, Tomah Sogabe
We report a hybrid quantum-classical simulation approach for simulating the optical phase transition observed experimentally in the ultrahigh-density type-II InAs quantum dot array. A hybrid simulation scheme, which contains stochastic gradient Langevin dynamics (a well-known Bayesian machine learning algorithm for big data) along with adiabatic quantum annealing, is developed to reproduce the experimentally
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AlGaN/GaN Heterostructure Schottky Barrier Diodes with Graded Barrier Layer Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-04-06 Honghui Liu,Zhiwen Liang,Chaokun Yan,Yuebo Liu,Fengge Wang,Yanyan Xu,Junyu Shen,Zhengwen Xiao,Zhisheng Wu,Yang Liu,Qi Wang,Xinqiang Wang,Baijun Zhang
The AlGaN/GaN Schottky barrier diodes (SBDs) working as high-power mixer and multiplier show great potential in millimeter wave (MMW) field owing to their high breakdown voltage. Nevertheless, its further application is severely limited by large reverse leakage current (Jr) since the two-dimensional electron gas (2DEG) channel is hard to be pinched off at low voltage. To address this limitation, a
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Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-03-27 Can Ding, Xing Hu, Lu Feng
C4F7N, C5F10O, etc., as new environmental-friendly alternative gases decompose under partial discharge and produce a series of products such as CO, CF4, C2F6, C3F8, CF3CN, C2F5CN, and COF2. Based on the first-principles calculation method of density functional theory (DFT), the adsorption characteristics of intrinsic state graphene and Mo-doped graphene adsorbing SF6 and its substitute gas decomposition
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Electric Modulus Analysis of (1 − x) PbMg1/3Nb2/3O3-(x)K1/2Bi1/2TiO3 Ceramics Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-03-22 Kebede Legesse, Vijaya Bhaskar Rao Poluri, Elangovan Sampandam
Ferroelectrics refer to groups of dielectrics having the property of spontaneous polarization. Lead magnesium niobate-potassium bismuth titanate ((1 − x) PbMg1/3Nb2/3O3-(x)K1/2Bi1/2TiO3)) x = 0.15, 0.25, and 0.35 are prepared by solid-state reaction rout technique. The electric modulus of the prepared samples is studied using the complex impedance spectroscopic method at 400°C, 450°C, and 500°C in
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Study of the Effect of Quenching on Microstructural and Magnetic Properties of Cu-Doped Mg-Ferrite Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-02-27 Apurba Poddar, Suman Halder, S.I. Liba, Sheikh Manjura Hoque, Shibendra Shekher Sikder
Mg1-xCuxFe2O4 (x = 0.0–0.5) was prepared by the double sintering ceramic method, which sintered at 1100°C and 1200°C for 3 hours and investigated for structural, microstructural, and magnetic properties as a function of the Cu content and cooling process. XRD analysis of 1100°C sintered samples revealed that all the samples were crystallized in a single-phase cubic spinal structure. The microstructural
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Evolution of Microstructure during Rapid Solidification of SiC under High Pressure Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-02-23 Wanjun Yan, Xinmao Qin, Zhongzheng Zhang, Chunhong Zhang, Tinghong Gao
The microstructure evolution of liquid silicon carbide (SiC) during rapid solidification under different pressure values is simulated with the Tersoff potential using molecular dynamics. The structure evolution characteristics of SiC are analyzed by considering the pair distribution function, bond angle distribution, coordination number, and the diagrams of the microstructure during rapid solidification
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Equation of State Determination for Rhenium Using First-Principles Molecular Dynamics Calculations and High-Pressure Experiments Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-02-18 Shigeaki Ono
The room-temperature bulk modulus of rhenium (Re) was measured in the pressure range 0 to 115 GPa using a laser-annealing diamond anvil cell and the synchrotron X-ray diffraction method. Thermal properties of Re were investigated up to 4000 K based on first-principles molecular dynamics calculations, and the equation of state for Re was determined using experimental and calculated data. A Vinet equation
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First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3 Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-02-16 Truphena J. Kipkwarkwar, P. W. O. Nyawere, C. M. Maghanga
We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. The ground state energy calculations were performed within density functional theory and generalized gradient approximation using the pseudopotential method with plane-wave basis sets. The norm conserving pseudopotential was used. The ground state properties of the electronic
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Computational Study of Metal-Free Magnetism and Spin-Dependent Seebeck Effect in Silicene Nanoribbons with Zigzag and Klein Edges Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-02-12 Xingyi Tan, Gang Xu, Youchang Jiang, Dahua Ren
Nanoribbons based on low-dimensional materials are potential candidates for nanoscale spintronics devices. Here, some ferromagnetic silicene nanoribbons with zigzag and Klein edges (N-ZKSiNRs) are constructed. It is demonstrated that the N-ZKSiNRs with various widths (N) are placed in various spin-resolved electronic situations. With the increase of the width parameter N from 4 to 19, the N-ZKSiNRs
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An Effective Route for the Growth of Multilayer MoS2 by Combining Chemical Vapor Deposition and Wet Chemistry Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-02-09 Ziyad M. Almohaimeed, Shumaila Karamat, Rizwan Akram, Saira Sarwar, Asad Javaid, Ahmet Oral
Molybdenum disulfide (MoS2) is an actively pursuing material of the 2D family due to its semiconducting characteristics, making it a potential candidate for nano and optoelectronics application. MoS2 growth from molybdenum and sulphur precursors by chemical vapor depositions (CVD) is used widely, but molybdates’ conversion into MoS2 via CVD is overlooked previously. Direct growth of MoS2 on the desired
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Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-01-30 J. H. Camacho-García, Ma L. Ruiz-Peralta, G. Hernández-Cocoletzi, A. Bautista-Hernández, M. Salazar-Villanueva, A. Escobedo-Morales, E. Chigo-Anota, J. C. Moreno-Hernández
First-principle calculations have been performed to explore the initial stages of the zinc blende-like germanium carbide epitaxial growth on the gallium nitride (001)-(2 × 2) surface. First, we studied the Ge/C monolayer adsorption and incorporation at high symmetry sites. Results show that the adsorptions at the top and hcp1 sites are the most stable structures of C and Ge, respectively. Different
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Facile Synthesis of Graphene Oxide/Titanate Nanotube Composites and Their Application for Cobalt(II) Removal Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-01-28 Min-Da Xu, Zhen Jin, Wen-Jie Xie, De-Cai Wang, Guang-Song Xu, Ai-Jing Wang, Ran Zhang, Jian Huang
In this work, the novel graphene oxide/titanate nanotubes (GTNT) composites were synthesized through a facile and high-yield alkaline hydrothermal method. SEM, TEM, XRD, BET, and TGA/DTA were applied to study the morphology and structure of the GTNT composites. The results show that a huge number of titanate nanotubes are closely attached to the graphene sheet structure and overlap each other. This
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Analogous Atomic and Electronic Properties between and Defects in Hexagonal Boron Nitride Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-01-11 Chang-Youn Moon, Kee-Suk Hong, Yong-Sung Kim
We investigate defect properties in hexagonal boron nitride (hBN) which is attracting much attention as a single photon emitter. Using first-principles calculations, we find that nitrogen-vacancy defect has a lower energy structure in symmetry in 1− charge state than the previously known symmetry structure. Noting that carbon has one more valence electron than boron species, our finding naturally points
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A -Type Magnetic Semiconductor (Sr, Na)(Zn, Mn)2Sb2 Isostructural to 122-Type Iron-Based Superconductors Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2022-01-10 Yilun Gu, Rufei Zhang, Haojie Zhang, Licheng Fu, Guoxiang Zhi, Jinou Dong, Xueqin Zhao, Lingfeng Xie, Fanlong Ning
A new diluted magnetic semiconductor (Sr, Na)(Zn, Mn)2Sb2 has been successfully synthesized by doping Na and Mn into the parent compound , which has a -type crystal structure (space group , No. 164, ) isostructural to the 122-type iron-based superconductor . No magnetic ordering has been observed when only spins are doped by (Zn, Mn) substitution. Only with carriers codoped by (Sr, Na) substitution
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First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2021-12-30 Yunmi Huang, Haijun Luo, Changkun Dong
Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and
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Plasmon Mediation of Charge Pairing in High Temperature Superconductors Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2021-12-28 Abel Mukubwa, John Wanjala Makokha
A Bose-Einstein condensate (BEC) of a nonzero momentum Cooper pair constitutes a composite boson or simply a boson. We demonstrated that the quantum coherence of the two-component BEC (boson and fermion condensates) is controlled by plasmons. It has been proposed that plasmons, observed in both electron-doped and hole-doped cuprates, originates from the long-range Coulomb screening, where the transfer
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A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2021-12-20 Xinmao Qin, Wanjun Yan, Dongxiang Li, Zhongzheng Zhang, Shaobo Chen
A first-principles study was performed to investigate the adsorption properties of gas molecules (CO, CO2, NO, and NO2) on carbon- (C-), nitrogen- (N-), and oxygen-doped (O) borophene. The adsorption energies, adsorption configurations, Mulliken charge population, surface work functions, and density of states (DOS) of the most stable doped borophene/gas-molecule configurations were calculated, and
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Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2021-12-15 Hui Guo, Chunqing Huo, Liang Yang, Shiwei Lin
Graphitic carbon nitride (g-C3N4) nanotubes are recently gaining increasing interest due to their extraordinary physicochemical properties. In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotubes with respect to different temperatures, diameters, and chiral angles. In spite of the variation of
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First-Principles Investigation of Structural, Electronic, and Room Temperature Ferromagnetism in Si-Doped Monolayer BN Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2021-11-30 Ahemedin Abedea Ajaybu, Sintayehu Mekonnen Hailemariam
We performed spin-polarized density functional theory (DFT) to investigate the structural, electronic, and magnetic properties of silicon- (Si-) doped monolayer boron nitride (BN). The present study revealed that structural parameters like bond length, bond angle, and lattice parameters increase as Si-doped in the B site of monolayer BN. However, the bandgap of monolayer BN is reduced in the presence
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Investigation of Structural and Optical Properties of ZnO Thin Films Grown on Different Substrates by Mist-CVD Enhanced with Ozone Gas Produced by Corona Discharge Plasma Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2021-11-27 Ece Kutlu-Narin, Polat Narin, Sefer Bora Lisesivdin, Beyza Sarikavak-Lisesivdin
This study focuses on the growth and physical properties of ZnO thin films on different substrates grown by mist-CVD enhanced with ozone (O3) gas produced by corona discharge plasma using O2. Here, O3 is used to eliminate the defects related to oxygen in ZnO thin films. ZnO thin films are grown on amorphous soda-lime glass (SLG) and single crystals SiO2/Si (100) and c-plane Al2O3 substrates at 350°C
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First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts Adv. Condens. Matter Phys. (IF 1.5) Pub Date : 2021-11-22 Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan
The contact is the core element of the vacuum interrupter of the mechanical DC circuit breaker. The electrical conductivity and welding resistance of the material directly affect its stability and reliability. AgSnO2 contact material has low resistivity, welding resistance, and so on. This material occupies an important position of the circuit breaker contact material. This research is based on the