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Influence of iron substitution on structural, morphological, optical, dielectric and ferroelectric properties of lead-free strontium calcium titanate ceramics Solid State Commun. (IF 2.1) Pub Date : 2024-03-16 Kumari Kanika Bhadwal, Bindu Raina, Yaseen Ahmad, K.K. Bamzai
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The underlying mechanism of the strain-induced reversible magnetic state transition in MXene nanosheets Solid State Commun. (IF 2.1) Pub Date : 2024-03-16 Bo Xu, Mei Li, Guoqing Wang, Birkneh Sirak Teketel, Musheng Wu, Gang Liu, Baozhen Sun, Bin Lin
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Effect of electromagnetic radiation on the electronic and thermoelectric properties of armchair edge silicene nanoribbons Solid State Commun. (IF 2.1) Pub Date : 2024-03-16 Mobina Ardyani, Seyed Ahmad Ketabi, Reza Kalami
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A DFT study for physical properties and hydrogen storage capability of indium-based hydride perovskites XInH3 (X = Li, K) for hydrogen storage application Solid State Commun. (IF 2.1) Pub Date : 2024-03-15 Shabana Mehar Deen, Muhammad Usman, Jalil Ur Rehman, Syed Mansoor Ali, Mubasher Ali
The physical properties and hydrogen storage capability of indium-based hydride perovskites XInH (X = Li, K) have been assessed in the present study. The HSE06 hybrid functional inside the CASTEP code based on DFT is used for the investigation of both materials. Both the compounds are found thermodynamically stable which is confirmed by the phonon dispersion curves. The negative values of the cohesive
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Heat currents in a two channel Marcus molecular junction Solid State Commun. (IF 2.1) Pub Date : 2024-03-14 Natalya A. Zimbovskaya
We present a theoretical analysis of heat transfer in a single-molecule junction where the bridge is simulated by a three-state model with two possible transport channels for electrons. Interactions between electrons on the bridge and phonons in the nuclear environment are supposed to be strong, so that Marcus-type processes predominate in the electron transport. It is shown that asymmetric coupling
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Dipole modification of the surface electronic structure of III–V semiconductors Solid State Commun. (IF 2.1) Pub Date : 2024-03-14 Mikhail V. Lebedev, Grigory M. Savchenko, Nikita S. Averkiev
A simple electrostatic model is proposed to account for the effect of dipoles associated with surface chemical bonds on the electronic structure of the semiconductor surface. In accordance with the model, the formation of the dipolar surface chemical bonds can change the width of the surface depletion layer leaving the surface band bending nearly intact. In addition, the surface dipoles can redistribute
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Andreev reflection in hybrid [formula omitted] lattices junction Solid State Commun. (IF 2.1) Pub Date : 2024-03-13 Kai-Yi Lyu, Yu-Xian Li
We explore local Andreev reflection and crossed Andreev reflection in a normal metal (N)–superconductor (S)–normal metal (N) hybrid junction based on the lattice. Initially, both the left and right sections feature dice lattice structures (). We compute probabilities for electron reflection, local Andreev reflection, electron transmission, and crossed Andreev reflection, as well as local conductance
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Improved quantum-mechanical model for evaluating the difficult synthesis of nitride and oxygen perovskites Solid State Commun. (IF 2.1) Pub Date : 2024-03-11 Mula Na, Yingdi Liu, Jinhua Li, Xuegang Zhu, Qingming Li, Guangyu Wen, Haibin Wu, Denghui Ji
Most nitride perovskites have been reported using computational prediction; very few have been synthesized experimentally. Using an improved quantum-mechanical model, we predicted that four hexavalent cations, Mo, Os, Po and Ru, can dope the nitride perovskites LaWN and LaReN, and we explain why most of the numerically predicted nitride perovskites are more difficult to synthesize than oxygen perovskites
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First principles calculation of elastic properties of Fe–C alloys: Effect of interstitial and substitutional carbon element Solid State Commun. (IF 2.1) Pub Date : 2024-03-07 Yu-Qian Huang, Zhen-Wei Niu, Mei Tang
The effect of different incorporation mechanisms on the elastic properties of hcp Fe–C alloys at high pressures is investigated using density functional theory combined with Monte Carlo special quasi-random structure method. It is found that the different incorporation mechanism has little effect on the bulk modulus and the compressional wave velocity of hcp Fe–C alloys. However, the values of the
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Stability, electronic and optical properties of buckled XO (X = Ge, Cu) graphenylene monolayers: A first-principles study Solid State Commun. (IF 2.1) Pub Date : 2024-03-07 Yusuf Zuntu Abdullahi, Sohail Ahmad, Robin Chang Yee Hui
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How fabricated semiconductor heterostructures enable quantum particles to resist curved space Solid State Commun. (IF 2.1) Pub Date : 2024-03-07 Tomer Shushi
We show how fabricated semiconductor heterostructures enable quantum particles to exhibit resilience to curved space, achieved through a suitable position-dependent mass distribution within the semiconductor. Following the proposed approach, we show that the first-order approximation of curved space requires a position-dependent mass distribution that is common for semiconductor heterostructures. For
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Third-order nonlinear optical susceptibility of hydrogenic impurity in Ge/Si0.15Ge0.85 spherical core/shell quantum dots under electric field Solid State Commun. (IF 2.1) Pub Date : 2024-03-01 K. Hammouda, N. Yahyaoui, N. Zeiri, A. Ed-Dahmouny, P. Baser, A. Sali, M. Said, Mohammad N. Murshed
In this review, we have investigated theoretically the third-order nonlinear optical susceptibility in Ge/SiGe spherical core/shell quantum dots under electric field (EF) for both cases with and without on-center impurity within the framework of the compact-density-matrix (C.D.M). The eigenenergies and their corresponding wave functions of the system are computed by solving the three-dimensional Schrödinger
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A theoretical investigation of water adsorption on the compressed (001) surface of kaolinite under pressure Solid State Commun. (IF 2.1) Pub Date : 2024-03-01 Jian Zhao, Peng-Ze Song, Wei Gao, Xiao Xu, Yan-Yang Bai, Man-Chao He
The interaction of kaolinite and water has been extensively investigated by scholars in geomechanics and high-pressure physics fields. As well known, the effects of pressure on the adsorption capacity of clay mineral cannot be ignored. In the present paper, the adsorption behaviors of water molecules with different coverage (0 ≤ Θ ≤ 1 ML) on the kaolinite (001) surface under the pressure range of 0–10 GPa
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Thermal and thermoelectric properties of potassium-doped Pr0.6Sr0.4-xKxMnO3 (x = 0.05 and x = 0.1) Solid State Commun. (IF 2.1) Pub Date : 2024-02-26 Rachid Thaljaoui, Daria Szewczyk
The temperature dependence of thermal conductivity and thermopower was studied for a series of monovalent doped PrSrKMnO (with x = 0.05 and x = 0.1). The influence of the external magnetic field up to 2 T was investigated with a focus on the vicinity of the ferromagnetic–paramagnetic transition. The analysis of κ(T) data suggests that thermal transport is governed by phonon scattering processes, as
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Effects of scattering mechanisms on thermoelectric properties of bismuth Solid State Commun. (IF 2.1) Pub Date : 2024-02-23 Kezhu Wu, Liangyong Huang, Chang Yi Wu, gengsheng Yu
This discussion explores various facets of thermoelectric materials research, focusing on bismuth (Bi) and its semiconductor form (Bi'). It highlights Bi's semiconductor nature and the importance of Bi' in thermoelectric materials. The thermoelectric properties of Bi' are examined, emphasizing temperature-dependent superiority. Electronic lifetimes and thermoelectric properties, considering scattering
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On semiconductor–metal transition in FeSi induced by ultrahigh magnetic field Solid State Commun. (IF 2.1) Pub Date : 2024-02-20 Yu.B. Kudasov, D.A. Maslov
At low temperatures, iron monosilicide is a strongly correlated narrow-gap semiconductor. A first order transition to metal state induced by magnetic field was observed for the first time at 355 T in Ref. [Yu. B. Kudasov et al., JETP Lett. (1998) 350]. However, recently a smooth transition from 230 T to 270 T was found under similar conditions in Ref. [D. Nakamura et al., Phys. Rev. Lett. (2021) 156601]
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First-principles study of the effects of Hf doping and different valence state O vacancies on the optoelectronic properties of SnO2 Solid State Commun. (IF 2.1) Pub Date : 2024-02-19 Danyang Xia, Rongpeng Fu, Yuefei Wang, Bingsheng Li, Jiangang Ma, Haiyang Xu, Aidong Shen, Yichun Liu
The electronic structures of rutile-phase SnO with oxygen vacancies for different valence (V, V, and V) are studied using first-principles calculations. Under Sn-rich conditions, compared with V, V shows a negative formation energy and V is the most stable. In addition, an increase in polarizability and an enhancement in visible light absorption are observed in the V structure. To inhibit oxygen vacancies
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Unveiling electronic structure and magnetic properties of AFe2O4 (A = Co, Ni, Zn, and Mg): Synergizing experimentation with DFT investigation Solid State Commun. (IF 2.1) Pub Date : 2024-02-15 Saroj Dhaka, Aarti Shukla, Kavita Poonia, Sudesh Kumar
This study presents the synthesis of nano-crystalline spinel ferrites AFeO (A = Co, Ni, Zn, and Mg), through the sol-gel method, yielding crystallite sizes ranging from 12 to 28 nm. The variation in IR and Raman spectra due to M-O-M bonding supports the variation in lattice parameters. The magnetization measurements revealed that CoFeO has a high saturation magnetization of ∼55 emu/g and coercivity
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Structural, and complex impedance studies of ruddlesden-popper Sr1.80Nd0.20MnO4 oxide Solid State Commun. (IF 2.1) Pub Date : 2024-02-14 Mohamed Hazzez, Nejib Ihzaz, Amel Abassi, Nabil Kallel, Sami Kallel
The solid-state reaction technique was employed to synthesize the SrNdMnO oxide. The resulting pure phase powder was obtained by quenching the mixture in air from 1400 °C to room temperature. The Rietveld refinement of XRD data confirmed the tetragonal KNiF-type structure and 4/ space group. Upon analysis of the complex impedance, it was observed that the SrNdMnO sample exhibited two electrical equivalent
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Effect of Nd substitution on electronic, thermoelectric, and optical response of WO3 Solid State Commun. (IF 2.1) Pub Date : 2024-02-13 Maria Khalil, Umara Khalil, Hibba tu Rouf, Farman Ullah, Shahid M. Ramay, Murtaza Saleem
The properties of Nd-doped WO thin films are studied to assess their suitability for photovoltaic and optoelectronic applications. The simulations on pristine and Nd-doped WO were performed using Tran Blaha modified Becke-Johnson approximation to explore the various properties, whereas the spin coating technique was employed to synthesize thin films. X-ray diffraction analysis revealed the crystalline
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Structural, optical, and impedance spectroscopy of the pseudobrookite Pb0·5Ba0·5Fe2O5 synthesized by sol–gel route Solid State Commun. (IF 2.1) Pub Date : 2024-02-13 Ghada Raddaoui, Omar Rejaiba, M. Nasri, Kamel Khirouni, E.K. Hlil, J. Khelifi
Pseudobrookite of general formula PbBaFeO was synthesized by the sol–gel route. X-ray diffraction confirms the orthorhombic space group of our sample. UV–Vis absorption spectroscopy was used to characterize this material's optical properties. We used the Tauc model and absorption measurements to estimate the direct optical band gap at 3.53 eV. We also calculate the Urbach energy, the optical extinction
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First-principles study of electronic and elastic properties of taenite NiFe alloy Solid State Commun. (IF 2.1) Pub Date : 2024-02-12 Rasheed Abiodun Saheed, Taiwo Olakunle Roy-Layinde, Abidemi John Laoye, Hussein Omeiza Aliu
Structural, elastic, and electronic properties of taenite NiFe alloy was investigated using Perdew Burke-Enzenhorf exchange correlation functional within the generalized gradient approximation (GGA) of the Density Functional Theory. The results of lattice parameter, Bulk, Young and Shear moduli were presented. The electronic structure, density of state and projected density of state showed that the
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Low-frequency bandgap characteristics of a new cement-based locally resonant phononic crystals composite material with multiple oscillators Solid State Commun. (IF 2.1) Pub Date : 2024-02-10 Peng Xiao, Linchang Miao, Haizhong Zheng, Benben Zhang
Locally resonant phononic crystals (LRPCs) materials have elastic wave bandgap characteristics and have good application prospects in many fields. However, the traditional LRPCs materials have the shortcomings of narrow bandgap width and small effective attenuation of elastic waves within the bandgap range, which is limited in practical engineering applications. To solve the problem of narrow bandgap
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Pressure-induced physical properties of KNbO3 using first-principles calculations for photocatalytic application Solid State Commun. (IF 2.1) Pub Date : 2024-02-07 Shakeel Ahmad, Jalil Ur Rehman, Muhammad Usman, Syed Mansoor Ali, Mubasher Ali
The current research work theoretically presents various pressure-induced physical properties of potassium niobate with a cubic structure of 2 × 2 × 2 optimized supercell. The employed exchange-correlation function is GGA with the PBE approach in the DFT-based CASTEP simulation tool. The noted bandgap exhibits a rising trend from 1.518 eV to 2.013 eV with an indirect semiconductor nature and this energy
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Dangling of electronic properties on different oxidation states in Mn–O system using LCAO, FP-LAPW and inelastic γ-ray scattering Solid State Commun. (IF 2.1) Pub Date : 2024-02-07 Hukmi Chand Suthar, Lekhraj Meena, Ushma Ahuja, Rushikesh Pokar, Alpa Dashora, N.L. Heda, B.L. Ahuja
Linear combination of atomic orbitals (LCAO) and full potential linearised augmented plane wave (FP-LAPW) approximations have been utilized to discuss the electronic properties for different form of binary manganese oxides viz. MnO, β-MnO, α-MnO and MnO. Spin dependent energy bands and density of states (DOS) were computed using FP-LAPW-mBJ approximation. A significant band gap in both spin up and
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Electronic state coupling induced by topological Co patterns at Pd metallene boosts CO2 electroreduction to HCOOH Solid State Commun. (IF 2.1) Pub Date : 2024-02-05 Yun Shan, Guangqing Liu, Huaju Song, Yang Shao, Shuyi Wu, Tinghui Li
The electrochemical conversion of CO to HCOOH has been extensively regarded as a promising strategy to achieve carbon utilization. However, the direct synthesis of value-added HCOOH still encounters the difficulty of low energy conversion and selectivity. The performance of catalysts is determined by the electronic occupation at their half-filled 3d orbitals and their structural symmetry. Herein, we
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Electronic and optical properties of Y2CCl2 Mxene: Tuning the band gap by biaxial strain Solid State Commun. (IF 2.1) Pub Date : 2024-02-03 Ebrahim Heidari Semiromi, Zahra Khorasani Baghini, Alireza Mostafaei
The structural characteristics and qualities of two-dimensional (2D) materials can be engineered and improved for use in practical applications by applying strain. In this study, the structural, electronic, and optical properties of 2D YCCl MXene are investigated by density functional theory (DFT). Our results show that the transition of bandgap indirect–direct occur under 8 % tensile strain which
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Electronic, magneto-optical properties and structural stability of 2D Vanadium Dichalcogenides, VX2 (X = Po, Se, Te) Solid State Commun. (IF 2.1) Pub Date : 2024-02-03 Arash Boochani, Moein Asshabi, Mohsen Emami Razavi, Arash Yari, Neda Nazemi, Maliheh Amiri
Based on density functional theory the electronic, dynamical stability, magneto-optical, thermodynamic and phase diagram behavior of VX (X = Po, Se, Te) structures have been investigated. These three compounds possess optimum values in their graph of volume versus energy for both magnetic and non-magnetic phases and hence they are dynamically stable. We studied the band gaps of VX materials using GGA
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Pressure-induced modulation of structural, electronic, and optical properties of LiCaF3 fluoro perovskite for optoelectronic applications Solid State Commun. (IF 2.1) Pub Date : 2024-01-30 Muhammad Awais Rehman, Zia ur Rehman, Muhammad Usman, Usama Farrukh, Suliman Yousef Alomar, Naushad Ahmad, Tehreem Ahmad, Ahsan Farid, Abu Hamad
The structural, electronic, and optical properties of LiCaF3 fluoro perovskite were investigated under hydrostatic pressures ranging from 0 to 50 GPa using density functional theory calculations. The lattice constants and unit cell volume displayed monotonic decreases with increasing pressure, agreeing well with previous experimental studies. The material retained its insulating nature across the pressure
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Study of the physical properties of the full Heusler Nb2RuSi alloy using first-principles calculations Solid State Commun. (IF 2.1) Pub Date : 2024-02-01 A. Jabar, S. Idrissi, L. Bahmad
First-principles calculations were employed to examine the physical properties of the Full Heusler NbRuSi Alloy. The structural analysis unveiled the stability of the Full Heusler NbRuSi alloy in a non-magnetic state. Regarding electronic properties, the calculations of the total density of states and band structures demonstrated that this alloy exhibits not only non-magnetic but also metallic behaviors
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The stability, elasticity and hardness of Ru2B and RuB: A first-principles study Solid State Commun. (IF 2.1) Pub Date : 2024-02-01 Binhua Chu, Wenjin Xue, Yingsheng Sun, Dehua Wang, Yuan Zhao
We have used particle swarm optimization algorithms to perform an efficient search for the structures of RuB and RuB in the pressure range 0–100 GPa. The results show that the hexagonal -62 structure of RuB is energetically most favorable at atmospheric pressure and that a more stable 2/ structure emerges at 29.3 GPa as the pressure increases. For RuB, we find a new hexagonal -62 structure that is
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Magnetocaloric effect in Gd-Sc solid solutions Solid State Commun. (IF 2.1) Pub Date : 2024-01-25 S.A. Uporov, E.V. Sterkhov
Development of magnetic cooling technology needs effective and suitable solid state refrigerants whose properties meet rigorous functional and market requirements. One of the important issues hindering progress in this field is the lack of a clear understanding of the mechanisms underlying the giant magnetocaloric effect that some materials demonstrate. Considering systems based on one magnetic component
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Anharmonic lattice dynamics and structural phase transition of α-AlF3 Solid State Commun. (IF 2.1) Pub Date : 2024-01-25 Boyu Lin, Yuquan Yuan, Yuxin Zhao, Yuhang Lang, Jiaqing Qi, Xianpei Ren, Fang Ling, Jing Yang, Qiwei Hu
Since the revelation of significant negative thermal expansion (NTE) across an extensive temperature range in cubic ScF3, there has been a notable surge of interest in fluorides of the ReO3-type structure. However, with the exceptions of ScF3, nearly all ReO3-type fluorides at low temperature crystallize in a rhombohedral structure in which the thermal expansion becomes strong positive. In this work
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Highly uniform microspheres of broadband near-infrared-emitting Ba(Hf1-xCrx)O3 perovskite phosphor Solid State Commun. (IF 2.1) Pub Date : 2024-01-23 Santosh K. Gupta, K. Sudarshan, Annu Balhara, S.K. Shaw, J. Bahadur, N.K. Prasad
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Exceptional PbS/CsPbCl3 heterostructure based on the structural, electronic and optical properties of PbS/CsPbX3(X=Cl, Br, I) Solid State Commun. (IF 2.1) Pub Date : 2024-01-12 Chengshuai Sun, Min Liu, Mengdi Liu, Ruiyang Zeng, Yingcai Fan, Qingyu Wu, Guangfen Wei, Pingjian Wang, Zhuhui Qiao, Zhonghai Lin
The construction of heterojunction between NIR photoelectric materials and other types of materials has the potential to improve the performance of VIS-NIR photoelectric materials and broaden the absorption spectrum. In this study, the properties and theoretical calculations are carried out using the near-infrared photoelectric material PbS and the perovskite material CsPbX3 (X = Cl, Br, I) to build
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Predicting photovoltaic efficiency in Cs-based perovskite solar cells: A comprehensive study integrating SCAPS simulation and machine learning models Solid State Commun. (IF 2.1) Pub Date : 2024-01-16 Nikhil Shrivastav, Jaya Madan, Rahul Pandey
Conventional perovskite-based solar cells (PSCs) have emerged as promising candidates for next-generation solar energy due to their remarkable features, including a high absorption coefficient, tunable bandgaps, high mobility, low maintenance cost, and high power conversion efficiency (PCE). However, the major bottleneck in commercialization of conventional PSCs is their poor stability (of few days)
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A new Ni-based superconductor with tunable critical temperature Solid State Commun. (IF 2.1) Pub Date : 2024-01-11 Zhengwen He, Lei Li, Shaofeng Zhou, Cen Qin
The search for new 3d transition metal superconductors, especially Ni-based superconductors, is of great significance for understanding the mechanism of high temperature superconductivity. Based on inorganic material database, we found a new superconductor Mo2NiB2 through structural design. The crystal structure of Mo2NiB2 was analyzed by synchrotron radiation, Mo2NiB2 is a superconductor with a q
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Atomistic simulation of plasticity in Cu/Nb metallic nanolayered composites with thick interfaces Solid State Commun. (IF 2.1) Pub Date : 2024-01-08 Shujing Dong, Youxing Chen, Caizhi Zhou
Interface structure plays a vital role in plasticity of metallic nanolayered composites (MNCs). In this work, we explore the effects of thick three-dimensional (3D) interface structures on deformation behavior of Cu/Nb MNCs by using molecular dynamics simulation. Our analysis reveals that the 3D interface structure is crystalline dominant rather than amorphous and dislocations are distributed on multiple
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Theoretical investigations of electronic, thermodynamic and thermoelectric properties of filled skutterudites ThFe4P12 and CeFe4P12 using DFT calculations Solid State Commun. (IF 2.1) Pub Date : 2024-01-11 A.L.L.E.G. Abdelakader, B.E.N.A.M.A.R.A. Ahmed, M.O.U.L.A.Y. Noureddine, B.E.R.R.A.H.A.L. Mokhtar, Z.O.U.K.E.L. Abdelhalim, M.A.N.S.O.U.R. Omar, B.E.N.S.A.I.D. Djillali, A.Z.Z.A.Z. Yahia, Y. Al-Douri
The structural, mechanical, electrical, thermodynamic and thermoelectric properties of CeFe4P12 and ThFe4P12employing first-principles calculations together with semi-classical Boltzmann Transport equations are investigated. It has been firmly proved that these materials fall within the category of semiconductors. The existence of band gap energies measuring 0.436 eV and 0.52 eV, respectively, supports
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Influence of strain rate on the compressive behavior of heterogeneous Cu/Ta multilayer: A molecular dynamics simulation study Solid State Commun. (IF 2.1) Pub Date : 2024-01-08 Xuepeng Liu, Kezhong Xu, Pin Lu, Gangfeng Wang
Atomistic simulations are performed to study the compressive response of heterogeneous Cu/Ta multilayer at a wide range of strain rates. The results show that the yield strength and yield strain both increase with the increasing strain rate while the elastic modulus essentially remains invariant. The yield strength increases sharply when the strain rate exceeds the critical value of 109s−1. The yield
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Binding energies of shallow donors in polar ZnO/ZnBeO quantum well Solid State Commun. (IF 2.1) Pub Date : 2024-01-04 Raşit Çakır, Hasan Yıldırım
This study examines a single wurtzite ZnO/ZnBeO quantum well structure oriented in the polar c-direction. The focus is on investigating the binding energies associated with an impurity donor atom within this system. To achieve this, a self-consistent solution to the Schrödinger and Poisson equations is obtained using the finite difference method. The framework employed involves the effective mass and
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Phosgene oxime detection by Ag-decorated and Ag-doped aluminum nitride nanotubes: Density functional theory studies Solid State Commun. (IF 2.1) Pub Date : 2024-01-06 Mohamed J. Saadh, Saade Abdalkareem Jasim, Mohammed Khaleel Jameel, Anjan Kumar, Laith Yassen Qassem, Wesam AL Hassan Alhaidry, Ayadh Al-khalidi, Farah A. Dawood, Zaid H. Mahmoud
Phosgene oxime (PO) is one of the dangerous chemicals with an unknown action mechanism, and high toxicity which has widespread applications in military operations and terrorist attacks. Thus, it is of great importance to find a chemical sensor to detect the PO. Here, the impact of decorating and doping Ag metal one ability of an aluminum nitride nanotube (AlN-NT) to detect PO is explored through B97D
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Spin current relaxation time in thermally evaporated naphthyl diamine derivative films Solid State Commun. (IF 2.1) Pub Date : 2024-01-04 Eiji Shikoh, Yuichiro Onishi, Yoshio Teki
The spin relaxation time (τ) on the spin transport in thermally evaporated thin films of a naphthyl diamine derivative: N, N′-Bis(naphthalen-1-yl)-N, N′-bis(phenyl)-2,2′-dimethylbenzidine (α-NPD) was evaluated with the spin-pump-induced spin transport properties and the electrical current-voltage properties in α-NPD films. The zero-bias mobility and the diffusion constant of charges in α-NPD films
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Subnanosecond switching of GaAs diode due to impact ionization in collapsing bipolar Gunn domains Solid State Commun. (IF 2.1) Pub Date : 2023-12-28 Mikhail Ivanov, Alexander Rozhkov, Pavel Rodin
Subnanosecond switching of high-voltage GaAs diodes initiated by a steep reverse voltage ramp (≥1 kV/ns) is investigated experimentally and numerically. The triggering occurs at the voltage Um which exceeds stationary breakdown voltage Ub, similar to delayed impact ionization breakdown in Si picosecond-range high-voltage diodes known as silicon avalanche sharpening (SAS) diodes. Despite this similarity
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Resonant ultrasound spectroscopy of single crystalline KH2PO4 Solid State Commun. (IF 2.1) Pub Date : 2024-01-02 Vikram Singh, M. Bicky Singh, Sunil Nair
This study employs resonant ultrasound spectroscopy to investigate the elastic properties of single crystalline KH2PO4 (KDP) through the paraelectric to ferroelectric phase transition. Noteworthy anomalies are observed in selected resonance modes and their corresponding mechanical quality factors (Q-1) around the transition temperature. The thermal evolution of elastic constants (Cij) across the phase
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First-principles prediction of moiré ultra-flat bands in twisted bilayer nitrogene Solid State Commun. (IF 2.1) Pub Date : 2023-12-27 Yingcheng Hu, Canhong Chen, Shengjie Dong, Lulu Yang, Zhuo Mao, Zhaoqi Pan, Wucheng Xie, Jiesen Li
Based on first-principles density functional theory, we investigated the electronic structures of twisted bilayer nitrogene at various twist angles. This electron localization by the influence of the moiré superlattice with very small θ leads to flat bands, especially one of valence bands at the Fermi level on atoms in the AA zone whereas for a larger θ no strong localization occurs owning to a large
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Effect of grain size and wire size on mechanical properties of polycrystalline Ta nanowire: Molecular Dynamics simulation Solid State Commun. (IF 2.1) Pub Date : 2023-12-27 Sefa Kazanc, Canan Aksu Canbay
The effects of grain size and length-to-diameter ratio (LDR) on the mechanical properties of Polycrystalline Tantalum (Ta) nanowire were investigated by Molecular Dynamics (MD) simulation as a result of uniaxial tension deformation applied at 300 K temperature. The Embedded Atom Method (EAM) was used to determine the forces acting on the nanowire atoms. Young's modulus (E), yield strength and fracture
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Anharmonic phonon scattering study of 2H–MoTe2 crystal by Raman spectroscopy Solid State Commun. (IF 2.1) Pub Date : 2023-12-28 Wei Wang, Cheng Wang, Yalong Chen, Limin Chen, Qiyun Xie, Ligang Ma
Investigation of the anharmonic phonon effects in 2H–MoTe2 crystal is crucial, not only for understanding its phonon-mediated heat transport but also for developing MoTe2-based functional devices with high performance. Here, through in-depth temperature-dependent Raman spectroscopy studies over a wide temperature from 80 to 680 K, the nonlinear frequency shift and linewidth broadening have been observed
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Structural geometry and molecular dynamics by nuclear magnetic resonance of organic-inorganic perovskite [NH3(CH2)6NH3]CuBr4 crystal near phase transition temperature Solid State Commun. (IF 2.1) Pub Date : 2023-12-21 Ae Ran Lim
The structural, thermal, and physical properties of newly developed lead-free hybrid perovskite solar cells are discussed for [NH3(CH2)6NH3]CuBr4. The hybrid material undergoes a phase transition at 269 K (TC), and is thermodynamically stable until approximately 472 K. The crystal structure determined by single-crystal X-ray diffraction is monoclinic and triclinic above and below TC, respectively.
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FTIR study of nanocrystalline titanium carbide (TiC) particles exposed to gamma radiation Solid State Commun. (IF 2.1) Pub Date : 2023-12-21 Elchin M. Huseynov, Raisa R. Hakhiyeva, Nizami M. Mehdiyev
The infrared (IR) spectra of nanocrystalline TiC particles have been compared before and after gamma radiation (5 Mrad, 15 Mrad, 50 Mrad and 150 Mrad) in the 400–4000 cm−1 wavenumber. According to the general approach, the analysis of the spectra has revealed that four sharp peaks appear in the sample before gamma radiation. The value of the wavenumber in TiC nanoparticles, which explains the Ti–C
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Effective thermal contact conductance of encased silicon ball from molecular dynamics simulations Solid State Commun. (IF 2.1) Pub Date : 2023-12-16 Qi Wang, Yixiao Lu, Cheng Zhang, Zhinan Zhong, Zhiyong Wei
The heat dissipation performance of point-contact structures in many micro/nano-devices is critical. In this study, the effects of the normal load and diameter of the silicon ball on the effective thermal contact conductance (Geff) of the encased silicon ball between two silicon plates were studied by using the non-equilibrium molecular dynamics method. The results show that increasing the normal load
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Photo-induced reversible modification of the Curie–Weiss temperature in paramagnetic gadolinium compounds Solid State Commun. (IF 2.1) Pub Date : 2023-12-19 José Montero, Peter Svedlindh, Lars Österlund
Gadolinium oxyhydride GdHO is a photochromic material that darkens under illumination and bleaches back by thermal relaxation. As an inorganic photochromic material that can be easily deposited by magnetron sputtering, GdHO has very interesting potential applications as a functional material, specially for smart glazing applications. However, the underlying reasons behind the photochromic mechanism
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Samarium doped cerium oxide nanoparticles under extreme temperatures and its photocatalysis activity on tetracycline Solid State Commun. (IF 2.1) Pub Date : 2023-12-15 José Ferreira da Silva Júnior, Emerson da Silva do Nascimento, Alexandre Silva Santos, Rodrigo Prado Feitosa, Yuset Guerra Dávila, Geraldo Eduardo da Luz Júnior, Josy Anteveli Osajima Furtini, Gustavo Oliveira de Meira Gusmão, Bartolomeu C. Viana
In this work, we report the characterization and application of cerium oxide (CeO2) doped with samarium (Sm). The physical and chemical properties of these Sm-CeO2 are discussed in comparison with their pure cerium oxide counterparts. Raman spectroscopy measurements under extreme temperature conditions showed that the vibrational optical modes at 267 cm−1, 458 cm−1, 555 cm−1 and 603 cm−1, except for
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Performance enhancement of blue organic light-emitting devices by inserting BPhen: Alq3 as an n-doping electron transport layer Solid State Commun. (IF 2.1) Pub Date : 2023-12-14 Chaoying Fu, Huaping Lin
An n-doping electron transport layer (ETL) that consists of 4-7-diphenyl-1, 10-phenanlhroline (BPhen) and tris(8-hydroxyquinoline) aluminum (Alq3) was applied to enhance the performance of blue organic light-emitting diodes (OLEDs). The resulting n-doping OLED afforded a maximum luminance efficiency of 8.24 cd/A, which was higher than the devices using either BPhen or Alq3 as ETL by 56.9 % and 91.2
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Suppression of superconductivity by Sb-substitution into CeOBiS2 single crystals Solid State Commun. (IF 2.1) Pub Date : 2023-12-15 Tatsuya Suzuki, Yuji Hanada, Masanori Nagao, Yuki Maruyama, Satoshi Watauchi, Isao Tanaka
Sb-substituted CeOBiS2 single crystals with 0.2–1.0 mm size have been successfully grown using CsCl/KCl flux. Sb substitution strongly suppressed the superconductivity in CeOBiS2, and the substitution of more than approximately 4 at% in Bi-site disappeared the superconductivity at a measurement range of above 0.36 K. Furthermore, the drastic change of c-axis lattice parameter was observed in a neighborhood
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Structure-search-revealed edge reconstruction in two-dimensional materials: The case of phosphorene nanoribbons Solid State Commun. (IF 2.1) Pub Date : 2023-12-14 Yi-Feng Zheng, Shan Gao, Xiao Gu, Xueliang Wang, Yue-Yu Zhang
The edge structures of two-dimensional materials are important for the property control of corresponding nanoribbons, but possible edge reconstructions are difficult to resolve. Taking phosphorene nanoribbons as an example, we have employed the structure-searching program IM2ODE to discover new structures for both zigzag and armchair edges of bare phosphorene nanoribbons. The edge atoms of these low-energy
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First-Principles study of the structural, electronic, elastic, lattice dynamics and thermoelectric properties of the newly predicted half-heusler alloys NaYZ (Z = Si, Ge, Sn) Solid State Commun. (IF 2.1) Pub Date : 2023-12-13 Olusola G. Adeleye, Bamidele I. Adetunji, Abdulahi N. Njah, Olasunkanmi I. Olusola
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Enhancing optical and resistive characteristics of MnFe2O4 spinel ferrite through Ni2+ doping: An advancement in structural refinement Solid State Commun. (IF 2.1) Pub Date : 2023-12-08 Lubna Akbar, Muneeb Ahmed, Inzamam Ul Haq, Arman Nawaz, Muhammad Shoaib Bhutta
Spinel ferrites are highly notable magnetic materials with vast potential for applications in microwave and high-frequency transformer applications. Manganese ferrites (MnFe2O4) are selected for their excellent optical, magnetic, and resistive properties. This research presents a co-precipitation method for nickel (Ni2+) doping in manganese spinel ferrite (MnFe2O4) to advance structural refinement
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The value of charge of Fe single to multiple atoms doped in Ge: Combined experimental and density functional theory study Solid State Commun. (IF 2.1) Pub Date : 2023-12-08 Tamerlan T. Magkoev, Yong Men, Reza Behjatmanesh-Ardakani, Mohammadreza Elahifard, Vladimir T. Abaev, Petrakis N. Chalikidi, Vladislav B. Zaalishvili, Taymuraz T. Magkoev, Oleg G. Ashkhotov
With the aim to find out the value of an electronic charge that the Fe atoms acquire when they are doped in Ge bulk, a set of experimental and density functional theory (DFT) studies have been carried out of the model systems consisting of intermixed Fe–Ge films. Such films were prepared by electron and thermal evaporation in ultra-high vacuum (UHV) on the surface of Mo(110) substrate by initial formation
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Low field-cooled induced large exchange bias effect and DFT calculations in ferromagnetic Sm2CoMnO6 Solid State Commun. (IF 2.1) Pub Date : 2023-12-11 Abhijit Nayak, C.H. Prashanth, Debasmita Bala, Indukuru Ramesh Reddy, Kartick Tarafder, Venimadhav Adyam, Krishnamurthy Jyothinagaram
In the present report, we study the large exchange bias effect in Sm2CoMnO6 (SCMO) polycrystalline samples synthesized with the presence of two crystallographic phases: ordered-phase (monoclinic; P21/n) and disordered-phase (orthorhombic; Pnma). X-ray photoelectron spectroscopy study revealed the presence of mixed valence states for Co (2+ & 3+) and Mn (4+ & 3+). M(T) data exhibits an inhomogeneous