{"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}
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}
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}
{"title":"A comparative study of the thermodynamic properties related to impurity types in a two-dimensional Gaussian quantum dot","authors":"S. Sakiroglu , H. Sari","doi":"10.1016/j.ssc.2025.116111","DOIUrl":"10.1016/j.ssc.2025.116111","url":null,"abstract":"<div><div>The present study investigates the effect of impurity type on the electronic structure and thermodynamic properties of a two-dimensional Gaussian quantum dot. The energy spectrum of the system was determined by the two-dimensional diagonalization method within the framework of the effective mass approach. The findings of the present study indicate that the effective confinement potential varies by the type of Gaussian impurity. This observation consequently gives rise to significant alterations in the electronic energy spectrum and thermodynamic properties. It was also determined that the impurity location has a remarkable effect on the energy spectrum and thermodynamic quantities. The impurity type and temperature have significant effects on this phenomenon. It is anticipated that the results obtained will provide valuable contributions to the experimental studies to be carried out in the design and development of optoelectronic devices based on doped semiconductor quantum dots.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116111"},"PeriodicalIF":2.4,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858267","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}
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}
{"title":"Effects of intrinsic spin–orbit coupling, Rashba coupling & bias voltage in case of bilayer graphene: Thermoelectric properties","authors":"Shweta Kumari , Ritika , Karuna , Surender Pratap , Pankaj Bhalla","doi":"10.1016/j.ssc.2025.116085","DOIUrl":"10.1016/j.ssc.2025.116085","url":null,"abstract":"<div><div>This paper extends the previous study on the electronic band structure of bilayer graphene (BG) under the influence of intrinsic spin–orbit interaction (ISOI), intralayer Rashba spin–orbit interactions (RSOI), and bias voltage (BV), where eigen values were calculated using the tight-binding (TB) approximation (van Gelderen and Smith, 2010). To better observe the effect of ISOI on band gap, we have increased its intensity beyond typical experimental values. Our results, evaluated at 200 K, 300 K, and 400 K, show that the application of BV and spin–orbit interactions significantly enhances thermoelectric performance, with the maximum electronic figure of merit reaching 0.47 when all interactions are present.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116085"},"PeriodicalIF":2.4,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144841062","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}
{"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}
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}
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}
Mohammed El Azar , Ahmed Bouhlal , Hocine Bahlouli , Ahmed Jellal
{"title":"Scattering behavior in graphene quantum dots under laser field and magnetic flux","authors":"Mohammed El Azar , Ahmed Bouhlal , Hocine Bahlouli , Ahmed Jellal","doi":"10.1016/j.ssc.2025.116093","DOIUrl":"10.1016/j.ssc.2025.116093","url":null,"abstract":"<div><div>We show how Dirac electrons interact with a graphene quantum dots (GQDs), characterized by a scattering potential, when exposed to both a magnetic flux and circularly polarized light. After obtaining the solutions of the energy spectrum, we compute the scattering coefficients. These allow us to show how efficiently the electrons diffuse and how their probability density is distributed in space. Our results show that light polarization is key in controlling electron scattering. It affects electron localization near the GQDs and the strength of the scattering coefficients. We also investigate how light intensity and magnetic flux affect the formation of quasi-bound states. In addition, the electrostatic potential reduces the density of scattering states and fine-tunes the interaction between electrons and the quantum dot. This research improves our understanding of electron behavior in graphene nanostructures and suggests new ways to control electronic states at the quantum level.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116093"},"PeriodicalIF":2.4,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826423","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}