Mateus Marques , Bruno M. de Souza Melo , Alexandre R. Rocha , Caio Lewenkopf , Luis G.G.V. Dias da Silva
{"title":"Suppression of the Mott insulating phase in the particle-hole asymmetric Hubbard model","authors":"Mateus Marques , Bruno M. de Souza Melo , Alexandre R. Rocha , Caio Lewenkopf , Luis G.G.V. Dias da Silva","doi":"10.1016/j.physb.2025.417515","DOIUrl":"10.1016/j.physb.2025.417515","url":null,"abstract":"<div><div>We explore the phase diagram of the Mott metal–insulator transition (MIT), focusing on the effects of particle-hole asymmetry (PHA) in the single-band Hubbard model. Our dynamical mean-field theory (DMFT) study reveals that the introduction of PHA in the model significantly influences the critical temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>) and interaction strength (<span><math><msub><mrow><mi>U</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>), as well as the size of the co-existence region of metallic and insulating phases at low temperatures. Specifically, as the system is moved away from particle-hole symmetry, <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> decreases and <span><math><msub><mrow><mi>U</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> increases, indicating a suppression of the insulating phase and the strengthening of the metallic behavior. Additionally, the first-order transition line between metallic and insulating phases is better defined in the model with PHA, leading to a reduced co-existence region at <span><math><mrow><mi>T</mi><mo><</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></mrow></math></span>. Moreover, we propose that the MIT can be characterized by the charge density, which serves as a viable alternative to zero-frequency spectral density typically used in DMFT calculations. Our findings provide new insights into the role of particle-hole asymmetry in the qualitative and quantitative characterization of the MIT even in a very simple system.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417515"},"PeriodicalIF":2.8,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Lingyue Wang , He Wei , Yan Zhang , Cheng Li , Zulai Li
{"title":"Study on the modification mechanism of La Y Zr on high strength and high conductivity of C7035 copper alloy","authors":"Lingyue Wang , He Wei , Yan Zhang , Cheng Li , Zulai Li","doi":"10.1016/j.physb.2025.417556","DOIUrl":"10.1016/j.physb.2025.417556","url":null,"abstract":"<div><div>In order to study the effect of multi-element doping on the mechanical and electrical conductivity of copper alloys, first-principles calculations and experiments based on density functional theory were used to explore the coupling mechanism of multi-element doping on the improvement of mechanical and electrical conductivity of copper alloys at microscopic and macroscopic scales. The results show that the factors influencing the strength and electrical conductivity in copper alloys are as follows: 1) The complex phases (LaCu<sub>6</sub>, YCu<sub>5</sub>, ZrCu<sub>5</sub>) formed by doped elements and Cu, 2) the complex phases formed by the synergy of doped elements, and 3) the twin and dislocation structures induced by doping. The precipitated phase formed by La element has a lamellar structure, which improves the toughness of the alloy on the basis of losing part of the strength. Due to the high electrical conductivity of the precipitated phase LaCu6, the electrical conductivity of the alloy has increased by up to 23.8 %. The precipitated phase formed by Zr has a moderate size. It not only enhances the strength of the alloy but also improves the electrical conductivity, with the electrical conductivity increasing by up to 19.2 %. Y has a significant effect on enhancing the strength, but it has a negative impact on the electrical conductivity, with the electrical conductivity decreasing by at least 24.5 %.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417556"},"PeriodicalIF":2.8,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Strain driven modulations in electronic, optical properties and photovoltaic efficiencies of 2D AH (A = Si, Ge) monolayers: An account from first-principles study","authors":"Rati Ray Banik, Swarup Ghosh, Joydeep Chowdhury","doi":"10.1016/j.physb.2025.417559","DOIUrl":"10.1016/j.physb.2025.417559","url":null,"abstract":"<div><div>Two-dimensional SiH and GeH monolayers offer promising avenues towards photovoltaic materials due to their exceptional optical absorption and tunable electronic properties. This study employs first-principles density functional theory calculations to investigate the impact of strain on their electronic structure, optical characteristics, and photovoltaic efficiencies. Under ambient conditions, SiH exhibits an indirect band gap of 2.76 eV, while GeH presents a direct band gap of 1.53 eV. Comprehensive analyses reveal that GeH achieves a maximum photovoltaic efficiency of ∼25.04 %, significantly surpassing SiH's ∼3.13 %. Notably, applying a 2 % tensile strain induces a transition in SiH from an indirect to a direct band gap semiconductor, whereas GeH maintains its direct band gap nature under both compressive and tensile strains. Optimal photovoltaic efficiencies are observed at tensile strains of 5 % for SiH (12.01 %) and 2 % for GeH (26.16 %). These findings highlight the potential of strained SiH and GeH monolayers in solar cell applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417559"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Exact numeric calculation of nonparabolicity of exciton dispersion in semiconductors with degenerate valence band","authors":"D.K. Loginov","doi":"10.1016/j.physb.2025.417534","DOIUrl":"10.1016/j.physb.2025.417534","url":null,"abstract":"<div><div>An exact numerical calculation of the exciton dispersion in GaAs is performed, including all possible terms of the exciton Hamiltonian that arise from the electron and hole Hamiltonians. It is shown that the coupling of states of heavy-hole and light-hole excitons, described by the terms related to cubic anisotropy of the valence band, leads to nonparabolicity of the dispersion dependence of their energy on the wave vector. An analysis of reflection spectra of GaAs/AlGaAs heterostructures with wide quantum wells shows, however, that the states of quantisation of exciton motion observed in experiments can be described with good accuracy within a simple parabolic dispersion model. This contradiction between theory and experiment is discussed.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417534"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579967","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Phase coexistence in strained La0.67Sr0.33MnO3/SrTiO3 (100) thin films","authors":"In Hae Kwak , Paul Carpinone , Amlan Biswas","doi":"10.1016/j.physb.2025.417517","DOIUrl":"10.1016/j.physb.2025.417517","url":null,"abstract":"<div><div>Phase coexistence is typically not observed in the prototypical ferromagnetic manganite La<sub>0.67</sub>Sr<sub>0.33</sub>MnO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (LSMO). To investigate possible strain-induced phase coexistence in LSMO, we grew atomically smooth LSMO thin films with thicknesses ranging from 6 unit cells to 47 unit cells on (100)SrTiO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> using pulsed laser deposition. Films with thicknesses between 6 and 7 unit cells exhibited anisotropic resistance, depending on the direction of unit cell steps on the film surface. The films also showed step-induced magnetic anisotropy with an easy axis along the step direction. The change in magnetic coercive field with temperature indicated that domain walls were weakly (strongly) pinned when the field was applied parallel (perpendicular) to the steps. Room-temperature magnetic force microscopy revealed step-induced change in the direction of local magnetization. Our results provide a new method for tuning the magnetic and electronic properties of LSMO.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417517"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Yayou Wang , Xin Guo , Youchun Ma , Yongqiang Ma , Jie Wang , Xinhao Xu , Yurou Li , Dongyu Yang , Yongpeng Zhao , Pengfei Shao
{"title":"First-principles study of tunable GaTe/GaAs heterostructure: A promising material for high-performance photodetectors","authors":"Yayou Wang , Xin Guo , Youchun Ma , Yongqiang Ma , Jie Wang , Xinhao Xu , Yurou Li , Dongyu Yang , Yongpeng Zhao , Pengfei Shao","doi":"10.1016/j.physb.2025.417561","DOIUrl":"10.1016/j.physb.2025.417561","url":null,"abstract":"<div><div>A GaTe/GaAs van der Waals heterojunction (vdWH) was constructed via first-principles calculations, with systematic investigation of its structural, transport, and optoelectronic properties. Geometric structure calculations revealed that the GaTe/GaAs heterostructure is a typical type-II vdWH, which could effectively suppress the recombination of electron-hole pairs. The heterostructure's stability was comprehensively verified through binding energy calculations, phonon spectra, and ab initio molecular dynamics (AIMD) simulations, demonstrating favorable energetic, mechanical, and thermodynamic stability. Furthermore, Heyd-Scuseria-Ernzerhof (HSE06) functional calculations demonstrated an indirect bandgap of 0.87 eV for the GaTe/GaAs vdWH. And the vdWH exhibits exceptional anisotropic transport properties and tunable optoelectronic characteristics. Most notably, it demonstrated dramatically enhanced carrier mobilities compared to monolayer constituents: electron mobility reaches 7632.48 cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup>(<em>x</em>-axis) and 80,995.84 cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup> (<em>y</em>-axis), while hole mobility peaks at 35,673.88 cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup> (<em>x</em>-axis) and 122,337.20 cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup> (<em>y</em>-axis), confirming strong directional transport advantages. Critically, the electronic structure showed high tunability by the external electric field and the strain engineering. These tailored electronic properties enable superior near-infrared (NIR) light absorption exceeding individual monolayers. Combined with its outstanding electrical characteristics and carrier mobility, the GaTe/GaAs vdWH emerges as a highly promising candidate for advanced NIR optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417561"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Ishfaq Ahmed , Qu Nan , Waqas Akhtar , Shanza Mubashir , Danni Yang , Liu Yong , Zhu Jingchuan
{"title":"Prediction of low-modulus Ti-based refractory high-entropy alloys for orthopedic implants using machine learning and DFT calculations","authors":"Ishfaq Ahmed , Qu Nan , Waqas Akhtar , Shanza Mubashir , Danni Yang , Liu Yong , Zhu Jingchuan","doi":"10.1016/j.physb.2025.417560","DOIUrl":"10.1016/j.physb.2025.417560","url":null,"abstract":"<div><div>Designing metallic biomaterials with elastic properties comparable to human bone is a key challenge in orthopedic implant development. This study presents an integrated machine learning (ML) and density functional theory (DFT) framework to accelerate the discovery of biocompatible refractory high-entropy alloys (RHEAs). A dataset comprising eight key descriptors was used to train six ML models, with CatBoost achieving the highest accuracy (R<sup>2</sup> = 0.99 training, 0.97 testing; RMSE = 0.1 GPa). SHAP analysis identified atomic radius, electronegativity, and valence electron concentration as dominant factors influencing elasticity. The framework was applied to TiZrNbX (X = Ta, Hf, V, Mo, W, Re, Cr) alloys. ML-predicted young's moduli (74.5–172.4 GPa) closely matched DFT results (57.8–156.1 GPa). TiZrNbHf, with its low modulus and favorable ductility, emerged as a promising implant candidate. This work demonstrates the effectiveness of ML-DFT integration for rapid, interpretable, and targeted design of next-generation orthopedic materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417560"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556768","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
B. Hangai , P.P. Ortega , F.C. Alves , T. Mazon , E. Longo , A.Z. Simões
{"title":"Enhancing photocatalytic efficiency through silver modification of sodium and hydrogen titanate nanostructures","authors":"B. Hangai , P.P. Ortega , F.C. Alves , T. Mazon , E. Longo , A.Z. Simões","doi":"10.1016/j.physb.2025.417550","DOIUrl":"10.1016/j.physb.2025.417550","url":null,"abstract":"<div><div>This study investigates the enhancement of photocatalytic efficiency in silver-modified sodium and hydrogen titanates. Silver nanoparticles, particularly along the (201) crystal plane of sodium titanate, improve electron mobility and reduce electron-hole recombination, leading to more effective degradation of organic pollutants under light exposure. In hydrogen titanate, silver further boosts efficiency, especially under visible light, by enhancing charge separation and light absorption. The presence of silver also increases the surface area, providing more active sites for pollutant adsorption and preventing electron-hole recombination. The 5 % silver sample exhibited the highest photocatalytic efficiency, achieving the fastest degradation rate and a half-life of 35 min. In contrast, the 10 % silver sample showed reduced performance due to excessive silver loading, which caused light scattering, hindered irradiation, and trapped electrons, ultimately reducing efficiency. The key finding of the study is that silver modification significantly enhances photocatalytic efficiency, with the photocatalytic degradation of Rhodamine B (RhB) involving electron transfer from Ag nanoparticles to titanate nanosheets. However, excessive silver loading can impair performance, demonstrating the importance of optimal silver modification for maximizing photocatalytic activity. Overall, silver modification significantly improves the photocatalytic performance of both materials, enabling more efficient pollutant degradation.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417550"},"PeriodicalIF":2.8,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Jingxuan Zhang , Shou-Xin Cui , Wenxia Feng , Jun Li
{"title":"Strong vertical piezoelectricity in flexible Janus HfFX (X = Cl, Br, I) monolayers: A first-principles study","authors":"Jingxuan Zhang , Shou-Xin Cui , Wenxia Feng , Jun Li","doi":"10.1016/j.physb.2025.417558","DOIUrl":"10.1016/j.physb.2025.417558","url":null,"abstract":"<div><div>The advancement of piezoelectric materials has been constrained by limited understanding of their intrinsic mechanisms and relatively low vertical piezoelectric performance. This study introduces Janus HfFX (X = Cl, Br, I) monolayers and investigates their piezoelectric properties, revealing vertical piezoelectric strain coefficients that exceed those of other Janus materials by 1–2 orders of magnitude. The enhanced piezoelectric performance is attributed to Bader charge differences and electronegativity difference ratios, consistent with the proposed P-R mechanisms. Furthermore, piezoelectric performance tends to improve with increasing electronegativity difference ratios. The enhanced vertical piezoelectric response is also attributed to strong built-in electric fields. Additionally, the results reveal an inherent coupling between piezoelectricity and carrier transport, where a lower polarization electric fields is associated with higher hole mobility. This study not only highlights HfFX monolayers as promising candidate applications in energy conversion and tactile sensing but also deepens our understanding of piezoelectricity in two-dimensional materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417558"},"PeriodicalIF":2.8,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548970","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"First-principles investigation of Zn-doped β-Ga2O3: Electronic, optoelectronic, and thermodynamic properties","authors":"Xining Ma, Ningwei Qi, Min Zhang","doi":"10.1016/j.physb.2025.417557","DOIUrl":"10.1016/j.physb.2025.417557","url":null,"abstract":"<div><div>Monoclinic β-Ga<sub>2</sub>O<sub>3</sub> is a promising ultrawide-bandgap semiconductor (4.9 eV) for power electronics and deep-ultraviolet optoelectronics; however, p-type doping still remains a formidable challenge. Using first-principles GGA + U calculations, we examine the site preference, structural stability, and the evolution of electronic, optical, and thermodynamic properties in Zn-doped Ga<sub>2</sub>O<sub>3</sub>. Zn preferentially substitutes tetrahedral Ga(1) with the lowest formation energy (5.03 eV) and induces negligible (<1 %) lattice distortion, confirmed by phonon dispersion. Zn substitution narrows the bandgap from 5.17 eV to 4.98 eV and yields complete spin polarization at the conduction band minimum, driven by O-2p、Zn-3d、Ga-4s hybridization. Differential charge density and bond-population analyses reveal weakened Ga-O covalency and enhanced ionic character upon doping. Optically, Zn incorporation redshifts the main absorption peaks and lowers the dielectric-response intensity. Thermodynamic calculations show reduced Gibbs free energy and sustained high heat capacity (∼10R at 300 K), indicating improved thermal stability.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417557"},"PeriodicalIF":2.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}