Solid State Communications最新文献_第9页

Pressure-dependent evolution of Bi2Sr2CaCu2O8+δ: DFT insights for high-pressure superconducting applications Bi2Sr2CaCu2O8+δ的压力依赖演化：高压超导应用的DFT见解

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-14 DOI: 10.1016/j.ssc.2025.116112

Abhay P. Srivastava, Brijesh K. Pandey

{"title":"Pressure-dependent evolution of Bi2Sr2CaCu2O8+δ: DFT insights for high-pressure superconducting applications","authors":"Abhay P. Srivastava, Brijesh K. Pandey","doi":"10.1016/j.ssc.2025.116112","DOIUrl":"10.1016/j.ssc.2025.116112","url":null,"abstract":"<div><div>In this study, we employ Density functional theory to explore how pressure affects various characteristics of Bi<sub>2</sub>Sr<sub>2</sub>CaCu<sub>2</sub>O<sub>8+</sub>δ (BSCCO-2212) from 0 to 30 GPa. The equilibrium volume and bulk modulus we calculated matched observed data quite closely, which lends credence to the accuracy of our methods. As pressure increased, we observed a consistent decrease in volume, suggesting the material's lattice is remarkably resilient. The mechanical properties, including elastic constants and moduli, improved with increasing pressure and maintained stability based on the Born criteria. Interestingly, elastic anisotropy decreased somewhat, pointing towards a trend of more uniform mechanical behavior. Moreover, thermodynamic assessments showed lattice hardening, as indicated by an increasing Debye temperature, a decreasing Grüneisen parameter, and suppressed thermal expansion. Dynamical stability was confirmed through phonon dispersion calculations, which revealed no imaginary frequencies across the Brillouin zone. The agreement between theoretical and experimental results highlights DFT's ability to predict the behavior of high-Tc cuprates under these conditions. It is plausible that the adjustable properties of BSCCO-2212 could make it useful in high-field magnets, cryogenic electronics, and perhaps even other demanding superconducting contexts.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116112"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dominant surface barriers and marginal bulk pinning in molybdenum nitride microcrystals 氮化钼微晶中的显性表面垒和边缘体钉钉

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-14 DOI: 10.1016/j.ssc.2025.116114

M.E. Godoy Lahiton , Shanmin Wang , N. Haberkorn , M.I. Dolz

{"title":"Dominant surface barriers and marginal bulk pinning in molybdenum nitride microcrystals","authors":"M.E. Godoy Lahiton , Shanmin Wang , N. Haberkorn , M.I. Dolz","doi":"10.1016/j.ssc.2025.116114","DOIUrl":"10.1016/j.ssc.2025.116114","url":null,"abstract":"<div><div>We report on the superconducting properties and vortex pinning in micron-sized molybdenum nitride microcrystals. These hexagonally shaped crystals, with ∼16 μm lateral size and ∼2 μm thickness, were characterized using electrical transport measurements and local magnetization measurements with Hall sensors. The results show that the samples are predominantly in the cubic γ-Mo<sub>2</sub>N phase with <em>T</em><sub><em>c</em></sub> ≈ 5.2 K, along with a minor fraction of the hexagonal δ-MoN phase (<em>T</em><sub><em>c</em></sub> ≈ 11 K). Electrical transport measurements reveal isotropic upper critical fields (<em>H</em><sub><em>c2</em></sub>), consistent with the cubic structure, with an estimated μ<sub>0</sub><em>H</em><sub><em>c2</em></sub>(0) ≈ 10 T corresponding to a short coherence length (ξ) of ∼5.8 nm. Local magnetization measurements confirm the coexistence of Mo<sub>2</sub>N and MoN phases, affecting both magnetic field screening and reversible magnetization loops. Based on magnetic hysteresis loops and considering the critical state model, we find that the irreversible magnetization is dominated by surface barriers controlling vortex entry and exit, while bulk pinning is marginal, as evidenced by the rapid decay of the critical current with increasing field. This analysis reveals that vortex entry and exit in these microcrystals are dominated by size effects and surface barriers imposed by their well-defined geometry.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116114"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Yttrium nitride MXenes nanosheets (Yn+1Nn; n=1, 2, 3): Structural stability, electronic, and phonon properties from ab-initio calculations 氮化钇纳米片(Yn+1Nn；n= 1,2,3)：从从头算起的结构稳定性、电子和声子性质

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-14 DOI: 10.1016/j.ssc.2025.116115

Samira Sharafi , Hasan Tashakori , Fataneh Taghizadeh-Farahmand , Marjan Kamalian

{"title":"Yttrium nitride MXenes nanosheets (Yn+1Nn; n=1, 2, 3): Structural stability, electronic, and phonon properties from ab-initio calculations","authors":"Samira Sharafi , Hasan Tashakori , Fataneh Taghizadeh-Farahmand , Marjan Kamalian","doi":"10.1016/j.ssc.2025.116115","DOIUrl":"10.1016/j.ssc.2025.116115","url":null,"abstract":"<div><div>This study investigates the electronic, structural stability, and phonon properties of Y<sub>n+1</sub>N<sub>n</sub> MXenes nanosheets (n = 1, 2, and 3) within a honeycomb pattern. The Quantum-Espresso code was used to carry out calculations based on density functional theory (DFT) and the plane wave method. The computational approach involved both the generalized gradient approximation (GGA) and the local density approximation (LDA). Notably, Y<sub>4</sub>N<sub>3</sub> was identified as the most stable compound compared to Y<sub>3</sub>N<sub>2</sub> and Y<sub>2</sub>N variations. Cohesive energy analysis revealed increasing structural stability with increasing n-index, attributed to stronger Y-N bonds in thicker MXene monolayers. Total density of states and band structure calculations demonstrated the metallic behavior of Yn+1Nn within the hexagonal framework. Partial density of states (PDOS) analysis highlighted the significant contribution of Y 4d and N 2p orbitals near the Fermi level to Y-N bonding, which was further confirmed by electron density distribution patterns. Phonon calculations confirmed the dynamic stability of Y<sub>n+1</sub>N<sub>n</sub> MXenes at ambient pressure, suggesting their potential for experimental synthesis.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116115"},"PeriodicalIF":2.4,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A comparative study of the thermodynamic properties related to impurity types in a two-dimensional Gaussian quantum dot 二维高斯量子点中杂质类型相关热力学性质的比较研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-13 DOI: 10.1016/j.ssc.2025.116111

S. Sakiroglu , H. Sari

引用次数: 0

Electronic structure and optical properties of LiNbO3 crystal doped with Zn, Fe, and Cu: a first-principles calculation 掺杂Zn、Fe和Cu的LiNbO3晶体的电子结构和光学性质：第一性原理计算

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-13 DOI: 10.1016/j.ssc.2025.116109

Zhehua Yan , Li Dai , Ruirun Chen , Hongyu Xu , Hongtao Chen

{"title":"Electronic structure and optical properties of LiNbO3 crystal doped with Zn, Fe, and Cu: a first-principles calculation","authors":"Zhehua Yan , Li Dai , Ruirun Chen , Hongyu Xu , Hongtao Chen","doi":"10.1016/j.ssc.2025.116109","DOIUrl":"10.1016/j.ssc.2025.116109","url":null,"abstract":"<div><div>This study employs first-principles calculations to explore Zn/Fe/Cu co-doped LiNbO<sub>3</sub> crystals for holographic storage optimization. Results reveal that Cu 3d and Fe 3d orbitals govern impurity states within the bandgap, while Zn<sup>2+</sup> doping modulates defect configurations via concentration-dependent site occupation. Below threshold concentrations, Zn<sup>2+</sup> preserves Fe<sup>3+</sup>/Cu<sup>2+</sup> occupancy at Li sites, whereas excess Zn<sup>2+</sup> drives Fe<sup>3+</sup>/Cu<sup>2+</sup> to Nb sites due to steric effects. High [Li]/[Nb] ratios suppress intrinsic defects, enabling self-compensated <span><math><mrow><msubsup><mrow><mi>F</mi><mi>e</mi></mrow><mrow><mi>N</mi><mi>b</mi></mrow><mrow><mn>2</mn><mo>−</mo></mrow></msubsup><mo>+</mo><msubsup><mrow><mi>C</mi><mi>u</mi></mrow><mrow><mi>L</mi><mi>i</mi></mrow><mo>+</mo></msubsup><mo>+</mo><msubsup><mrow><mi>Z</mi><mi>n</mi></mrow><mrow><mi>L</mi><mi>i</mi></mrow><mo>+</mo></msubsup></mrow></math></span> complexes that intensify 452 nm (Cu-related) and 649 nm (Fe-related) absorption peaks. The optimized configuration of high [Li]/[Nb] ratios model exhibits enhanced photoconductivity and reduced holographic writing time through minimized electron trapping and improved charge transport. These synergistic effects arise from tailored defect engineering, where Zn<sup>2+</sup> optimizes dopant distribution while Li-rich conditions stabilize the defect complex. The dual absorption peaks facilitate efficient charge transfer for holographic recording and readout, positioning Zn:Fe:Cu:LiNbO<sub>3</sub> crystal as a promising candidate for high-speed, high-fidelity optical storage systems with balanced photo response and damage resistance.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116109"},"PeriodicalIF":2.4,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144885606","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effects of intrinsic spin–orbit coupling, Rashba coupling & bias voltage in case of bilayer graphene: Thermoelectric properties 双层石墨烯的本征自旋轨道耦合、Rashba耦合和偏置电压的影响：热电性质

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-13 DOI: 10.1016/j.ssc.2025.116085

Shweta Kumari , Ritika , Karuna , Surender Pratap , Pankaj Bhalla

引用次数: 0

Structural and magnetic properties of vacuum and air annealed CoFe2O4 nanoparticles 真空和空气退火CoFe2O4纳米粒子的结构和磁性能

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-12 DOI: 10.1016/j.ssc.2025.116107

Balaji Srikanth Ragunath , A. Thileeba , K.R.S. Preethi Meher , Karthik Chinnathambi , Ayyappan Sathya

{"title":"Structural and magnetic properties of vacuum and air annealed CoFe2O4 nanoparticles","authors":"Balaji Srikanth Ragunath , A. Thileeba , K.R.S. Preethi Meher , Karthik Chinnathambi , Ayyappan Sathya","doi":"10.1016/j.ssc.2025.116107","DOIUrl":"10.1016/j.ssc.2025.116107","url":null,"abstract":"<div><div>CoFe<sub>2</sub>O<sub>4</sub> (CFO) nanoparticles (NPs) were synthesized by co-precipitation technique and annealed up to 1273K under air and vacuum atmospheres. X-ray diffraction (XRD) analysis of pristine, vacuum and air - annealed samples confirms the spinel structure without any secondary phases. Transmission electron microscopy (TEM) of pristine CFO NPs confirms a wider distribution with an average particle size of 26 ± 7 nm. Further, the estimated activation energy for the growth of CFO NPs under vacuum and air atmosphere is 14.5 kJ/mol and 20.4 kJ/mol respectively. A relative decrease in activation energy for the vacuum − annealed samples suggest part of the thermal energy is utilized for cation migration between the interstitial sites of the spinel structure. Further, the cation migration is unambiguously confirmed by Raman spectroscopy. This study further reveals that the improved saturation magnetization upon vacuum annealing (from 47 emu/g to 80 emu/g) compared to air annealing (76 emu/g) is mainly due to the cation migration and the creation of oxygen vacancies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116107"},"PeriodicalIF":2.4,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144840991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-principles Investigation of Cs Adsorption Behavior at Various Locations on Oxygen-containing GaAs Surfaces 含氧GaAs表面不同位置Cs吸附行为的第一性原理研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-11 DOI: 10.1016/j.ssc.2025.116106

Xindi Ma , Yijun Zhang , Tao Guo , Song Tang , Kaimin Zhang , Jianpo Gao , Yunsheng Qian , Muchun Jin , Ling Ren , Feng Shi

{"title":"First-principles Investigation of Cs Adsorption Behavior at Various Locations on Oxygen-containing GaAs Surfaces","authors":"Xindi Ma , Yijun Zhang , Tao Guo , Song Tang , Kaimin Zhang , Jianpo Gao , Yunsheng Qian , Muchun Jin , Ling Ren , Feng Shi","doi":"10.1016/j.ssc.2025.116106","DOIUrl":"10.1016/j.ssc.2025.116106","url":null,"abstract":"<div><div>First-principles calculations were utilized to analyze O atoms binding at various locations on the GaAs(100)-β2(2 × 4) surface and its impact on Cs adsorption mechanisms. Computational models included oxygen-containing, Cs-adsorbed, and Cs adsorbed oxygen-containing surfaces. The results indicate that deep As-O-As and shallow As-O-Ga structures exhibit the highest adsorption stability based on adsorption energy calculations. Furthermore, the Cs adsorption energy in oxygen-containing models is observed to be marginally higher than that of clean-surface models, suggesting that the presence of O atoms enhances Cs adsorption stability. The deep As-O-As demonstrates the most significant impact on the work function, while the shallow As-O-As yields the lowest work function. This observation implies that the depth of the As-O-As strongly influences its effect on the work function. Notably, for the Ga-O-Ga structure, the difference in work function between Cs adsorbed oxygen-containing surfaces and Cs adsorbed clean surfaces is negligible, indicating that this oxygen-containing configuration has limited impacts on subsequent Cs adsorption. This study discloses that the presence of O atoms promotes charge transfer from Cs atoms and concurrently reduces charge transfer from Cs to the GaAs surface.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116106"},"PeriodicalIF":2.4,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144885775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural and electronic properties of the silver-silicon interfaces: A density functional theory study 银硅界面的结构和电子特性：密度泛函理论研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-11 DOI: 10.1016/j.ssc.2025.116104

Gregorio H. Cocoletzi , W. Calleja-Arriaga , R. García-Díaz , A.C. Martínez-Olguín , M.T. Romero de la Cruz , D. García-Toral , J.C. Moreno Hernández

{"title":"Structural and electronic properties of the silver-silicon interfaces: A density functional theory study","authors":"Gregorio H. Cocoletzi , W. Calleja-Arriaga , R. García-Díaz , A.C. Martínez-Olguín , M.T. Romero de la Cruz , D. García-Toral , J.C. Moreno Hernández","doi":"10.1016/j.ssc.2025.116104","DOIUrl":"10.1016/j.ssc.2025.116104","url":null,"abstract":"<div><div>Silver (Ag) deposit on high index silicon (Si) surfaces is investigated using first principles total energy calculations within the periodic density functional theory (DFT). Two surfaces are explored, namely; Si(114) and Si(225), and several Ag concentrations are considered, starting with one atom up to 3-Ag monolayers. Special attention is paid on the atomic wire formation. The first step is to determine the total energy of each case, afterwards, the surface formation energy is calculated, then the electronic properties are explored. We have also performed ab-initio molecular dynamics (AIMD) calculations. The surface formation energy results show that the Ag deposit on the Si surfaces may produce stable atomic structures. Moreover, the AIMD results support the SFE findings. Concerning the electronic properties, the total density of states (DOS) and the projected density of states (pDOS) are calculated. The total density of states and projected density of states show that in spite of the presence of Si dangling bonds, no magnetism is induced, as spin polarized calculations show.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116104"},"PeriodicalIF":2.4,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Scattering behavior in graphene quantum dots under laser field and magnetic flux 激光场和磁通量作用下石墨烯量子点的散射行为

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-08-11 DOI: 10.1016/j.ssc.2025.116093

Mohammed El Azar , Ahmed Bouhlal , Hocine Bahlouli , Ahmed Jellal

引用次数: 0