Physica B-condensed Matter最新文献_第10页

First-principles insights into tailoring structural, magnetic and electronic properties of Co2−xNixNbSn Heusler alloys Co2 - xNixNbSn Heusler合金的结构、磁性和电子特性的第一性原理见解

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-03 DOI: 10.1016/j.physb.2025.417754

Soumyadipta Pal, Subarna Datta

{"title":"First-principles insights into tailoring structural, magnetic and electronic properties of Co2−xNixNbSn Heusler alloys","authors":"Soumyadipta Pal, Subarna Datta","doi":"10.1016/j.physb.2025.417754","DOIUrl":"10.1016/j.physb.2025.417754","url":null,"abstract":"<div><div>This study explores a comprehensive first-principles investigation into the structural, magnetic, and electronic properties of Co<span><math><msub><mrow></mrow><mrow><mn>2</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Ni<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>NbSn Heusler alloys using density functional theory. Systematic Ni doping in the L2<sub>1</sub> cubic structure induces lattice expansion due to Ni’s larger atomic radius and drives a transition from ferromagnetic Co<sub>2</sub>NbSn to paramagnetic Ni<sub>2</sub>NbSn. Structural analysis reveals that Co-rich compositions (<span><math><mrow><mi>x</mi><mo><</mo></mrow></math></span> 1.5) exhibit martensitic instability, undergoing tetragonal and orthorhombic distortions, while Ni-rich compounds (<span><math><mrow><mi>x</mi><mo>≥</mo></mrow></math></span> 1.5) stabilize in a cubic phase. Magnetic measurements show a progressive reduction in magnetic moment with Ni substitution, vanishing entirely for <span><math><mrow><mi>x</mi><mo>≥</mo></mrow></math></span> 1.75, signaling a magnetic ground-state transition. Spin-polarized total density of states (DOS) analyses demonstrate a high DOS at the Fermi level in Co-rich compounds linked to Jahn–Teller distortions and robust ferromagnetism, that declines with increasing Ni content. In Ni<sub>2</sub>NbSn, a Van Hove singularity near the Fermi level suggests potential superconductivity. These findings underscore the tunable multifunctional nature of Co<span><math><msub><mrow></mrow><mrow><mn>2</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Ni<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>NbSn alloys, making them promising candidates for applications in spintronics, magnetic devices, and superconducting technologies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417754"},"PeriodicalIF":2.8,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145005385","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}

引用次数: 0

Temperature optical sensing and color tuning in Er3+/Tm3+/Yb3+ tri-doped NaNbO3 nanoparticles under 1064 nm anti-Stokes Excitation 1064 nm反stokes激发下Er3+/Tm3+/Yb3+三掺杂NaNbO3纳米颗粒的温度光学传感和颜色调谐

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-03 DOI: 10.1016/j.physb.2025.417764

Jefferson F. Silva , Wagner F. Silva , Tasso O. Sales , Daiane M. Medeiros , Ueslen Rocha , Andressa Novatisk , Nelson G.C. Astrath , André L. Moura , Carlos Jacinto

{"title":"Temperature optical sensing and color tuning in Er3+/Tm3+/Yb3+ tri-doped NaNbO3 nanoparticles under 1064 nm anti-Stokes Excitation","authors":"Jefferson F. Silva , Wagner F. Silva , Tasso O. Sales , Daiane M. Medeiros , Ueslen Rocha , Andressa Novatisk , Nelson G.C. Astrath , André L. Moura , Carlos Jacinto","doi":"10.1016/j.physb.2025.417764","DOIUrl":"10.1016/j.physb.2025.417764","url":null,"abstract":"<div><div>We report on the temperature-dependent upconversion photoluminescence of NaNbO<sub>3</sub> nanoparticles triply doped with Er<sup>3+</sup>, Tm<sup>3+</sup>, and Yb<sup>3+</sup> ions under 1064 nm anti-Stokes excitation, a wavelength within the second biological window. Phonon-assisted absorption by Yb<sup>3+</sup> ions enables efficient red, green, and blue emissions through sequential energy transfer to Er<sup>3+</sup> and Tm<sup>3+</sup>. Contrary to conventional quenching, the emissions increase with temperature over 313–447 K. The fluorescence intensity ratio between the 554 nm (Er<sup>3+</sup>) and 483 nm (Tm<sup>3+</sup>) bands provided the best thermometric performance, yielding a maximum relative sensitivity of 0.52 %·K<sup>−1</sup> and sub-kelvin resolution (≈0.8–0.9 K). The thermometer demonstrated excellent reproducibility after multiple heating–cooling cycles, stability under continuous excitation, and independence from excitation power. TEM analysis confirmed ∼72 nm cubic particles with narrow size dispersion. Additionally, CIE chromaticity analysis revealed marked temperature-induced color shifts, confirming the multifunctionality of these nanoparticles for luminescent nanothermometry and thermally responsive photonic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417764"},"PeriodicalIF":2.8,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145005386","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}

引用次数: 0

Exciton binding energies in 2D materials: Insights from braneworld physics 二维材料中的激子结合能：来自膜世界物理学的见解

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-02 DOI: 10.1016/j.physb.2025.417760

Antoine Honet , Michaël Sarrazin

引用次数: 0

Optoelectronic properties of Cu2-xAgxMgSnSe4 (x = 0, 0.5, 1, 1.5, 2) quaternary chalcogenides using mBJ + U potentials 利用mBJ + U电位表征Cu2-xAgxMgSnSe4 （x = 0,0.5, 1,1.5, 2）季硫族化合物的光电性质

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-02 DOI: 10.1016/j.physb.2025.417744

R. Aram Senthil Srinivasan , R. Meenakshi , A. Amudhavalli , R. Rajeswara Palanichamy , K. Iyakutti , Y. Kawazoe

{"title":"Optoelectronic properties of Cu2-xAgxMgSnSe4 (x = 0, 0.5, 1, 1.5, 2) quaternary chalcogenides using mBJ + U potentials","authors":"R. Aram Senthil Srinivasan , R. Meenakshi , A. Amudhavalli , R. Rajeswara Palanichamy , K. Iyakutti , Y. Kawazoe","doi":"10.1016/j.physb.2025.417744","DOIUrl":"10.1016/j.physb.2025.417744","url":null,"abstract":"<div><div>This investigation employs density functional theory (DFT) based computational methods to analyze the structural, electronic, and optical characteristics of quaternary chalcogenides Cu<sub>2-x</sub>Ag<sub>x</sub>MgSnSe2 (x = 0, 0.5, 1, 1.5, 2). The study examines these compounds in two distinct crystalline phases: kesterite (KS) and stannite (ST). To ensure accurate theoretical modelling, multiple exchange-correlation functional were utilized, including the generalized gradient approximation (GGA), the Tran-Blaha modified Becke-Johnson potential (TB-mBJ) for improved band gap predictions, and Hubbard corrections (U) to account for strong electron correlations. Structural optimization was performed, and lattice parameters were calculated for each composition and crystal phase. The results provide insights into how silver (Ag) substitution influences the material's properties for potential photovoltaic applications. Electronic structure analysis reveals direct band gap at the Γ-point, varying from 1.003 eV to 1.584 eV, making them promising candidates for optoelectronic applications. Further examination of the total and partial density of states (TDOS/PDOS) indicates that the valence band maximum is dominated by Cu/Ag d-states and Se p-states, while the conduction band minimum consists mainly of Sn s-states and Se p-states. Optical properties were systematically evaluated, including dielectric function components, refractive index, reflectivity, and extinction coefficient. The absorption coefficients suggest strong light-harvesting capabilities, emphasizing the potential of these materials for solar energy applications. The findings provide critical insights for future research on bandgap engineering, defect tolerance studies, and device optimization of these compounds for solar energy applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417744"},"PeriodicalIF":2.8,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020607","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}

引用次数: 0

First-principles investigation of hydrogen segregation and its effect on the Al/Al3Li interface cohesion 氢偏析及其对Al/Al3Li界面内聚力影响的第一性原理研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-02 DOI: 10.1016/j.physb.2025.417751

Li Peng , Shuang He , Ye Liu , Xu Chen , Yuxuan Wang , Oleg I. Gorbatov , Ping Peng

{"title":"First-principles investigation of hydrogen segregation and its effect on the Al/Al3Li interface cohesion","authors":"Li Peng , Shuang He , Ye Liu , Xu Chen , Yuxuan Wang , Oleg I. Gorbatov , Ping Peng","doi":"10.1016/j.physb.2025.417751","DOIUrl":"10.1016/j.physb.2025.417751","url":null,"abstract":"<div><div>Aluminum and its alloys are known to be susceptible to hydrogen embrittlement, however, current experimental techniques face significant challenges in directly observing hydrogen atom distributions and their interactions with microstructural features in Al alloys. In this study, we investigate hydrogen-enhanced decohesion at Al/Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Li interfaces in Al alloys using a systematic first-principles approach. Our results demonstrate that hydrogen atoms preferentially occupy at strained locations within both Al and Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Li phases, with the Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Li phase exhibiting a stronger trapping capability at the Al/Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Li interface. This hydrogen distribution leads to reduction in cohesive strength of Al/Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Li interface. Moreover, we show that the extent of hydrogen-enhanced decohesion on Al/Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Li interface is influenced hydrogen concentration and temperature. These findings provide fundamental insight into hydrogen trapping and embrittlement mechanisms at Al/Al<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Li interfaces and offer guidance for designing Al–Li alloys with improved hydrogen resistance through targeted control of composition and microstructure.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417751"},"PeriodicalIF":2.8,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145005051","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}

引用次数: 0

Low-power resistive switching in a two-terminal VO2 mesostructures 双端VO2介观结构中的低功率电阻开关

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-01 DOI: 10.1016/j.physb.2025.417765

K.E. Kapoguzov , D.M. Milyushin , V.S. Tumashev , E.K. Bagochus , V.N. Kichay , L.V. Yakovkina , S.V. Mutilin

引用次数: 0

4f Electron Localization–Delocalization studies in RAl2 (R = Ce, Eu and Gd) alloys under pressure 压力下RAl2 （R = Ce， Eu和Gd）合金的电子定域-离域研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-01 DOI: 10.1016/j.physb.2025.417736

Kabita Rout , S.K. Mohanta , S.R. Khandual , P.K. Swain , S.N. Mishra

{"title":"4f Electron Localization–Delocalization studies in RAl2 (R = Ce, Eu and Gd) alloys under pressure","authors":"Kabita Rout , S.K. Mohanta , S.R. Khandual , P.K. Swain , S.N. Mishra","doi":"10.1016/j.physb.2025.417736","DOIUrl":"10.1016/j.physb.2025.417736","url":null,"abstract":"<div><div>First principles electronic structure and the pressure dependence of their magnetic moment have been calculated for RAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> (R = Ce, Eu and Gd) alloys based on density functional theory (DFT). The variation in pressure conditions are simulated by various degree of unit cell compression. At ambient pressure, EuAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and GdAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> reveal localized behaviour of 4<span><math><mi>f</mi></math></span> electrons. Within the pressure range studied here, the <span><math><mi>f</mi></math></span> band broadens a bit with pressure; the magnetic moment values remain almost unchanged suggesting much higher pressure may be required for visible delocalization. CeAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> shows itinerant magnetism at ambient pressure; the magnetic moment of Ce in CeAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> has been observed to diminish smoothly, becoming zero at a critical pressure of P<span><math><msub><mrow></mrow><mrow><mi>C</mi></mrow></msub></math></span> <span><math><mo>∼</mo></math></span> 7.71 GPa indicative of pressure induced moment instability caused by an increase of <span><math><mi>f</mi></math></span>-conduction electron delocalization caused by increase of hybridization between 4<span><math><mi>f</mi></math></span> electrons with conduction electrons.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"716 ","pages":"Article 417736"},"PeriodicalIF":2.8,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144925229","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}

引用次数: 0

Entropy dynamics for a harmonic propeller-shaped planar molecular quantum Brownian rotator 谐波螺旋桨形平面分子量子布朗旋转器的熵动力学

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-01 DOI: 10.1016/j.physb.2025.417742

J. Jeknić-Dugić , I. Petrović , M. Arsenijević , M. Dugić

引用次数: 0

Intrinsic defects in p-type transparent conductor CuI: A first-principles study p型透明导体CuI的固有缺陷：第一性原理研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-01 DOI: 10.1016/j.physb.2025.417769

Qiao-Yan Cheng , Zhi-Xin Bai , Mi Zhong , Dai-He Fan , Zheng-Tang Liu , Zhen Jiao

{"title":"Intrinsic defects in p-type transparent conductor CuI: A first-principles study","authors":"Qiao-Yan Cheng , Zhi-Xin Bai , Mi Zhong , Dai-He Fan , Zheng-Tang Liu , Zhen Jiao","doi":"10.1016/j.physb.2025.417769","DOIUrl":"10.1016/j.physb.2025.417769","url":null,"abstract":"<div><div>γ-CuI is a p-type semiconductor material with a small effective hole mass that is widely used in photodetectors, solar cells, and electronic devices. The introduction of intrinsic defects is inevitable during material preparation. This study computationally investigated the optoelectronic properties of CuI containing intrinsic defects. The calculated results reveal that the bandgap of pristine bulk CuI is 0.805 eV, while systems incorporating V<sub>Cu</sub> (copper vacancy), V<sub>I</sub> (iodine vacancy), Cu<sub>i</sub> (copper interstitial), I<sub>i</sub> (iodine interstitial), Cu<sub>I</sub> (copper-on-iodine antisite), and I<sub>Cu</sub> (iodine-on-copper antisite) defects exhibit bandgaps of 1.204 eV, 0.106 eV, 1.375 eV, 0.102 eV, 1.196 eV, and 1.375 eV, respectively. All the systems are direct-bandgap semiconductors. Specifically, the CuI defect introduces deep levels within the forbidden band, which facilitates accelerated electron-hole pair recombination but has a minimal impact on the carrier concentration of CuI. Furthermore, the elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and mechanical stability were examined. Both pristine CuI and systems with Cu<sub>i</sub>, Cu<sub>I</sub>, I<sub>Cu</sub>, and V<sub>I</sub> defects exhibited B/G ratios greater than 1.75 and Poisson's ratios (υ) greater than 0.26, indicating good ductility. Analysis based on ionization energy differences suggests that I<sub>i</sub>, V<sub>Cu</sub>, and Cu<sub>I</sub> defects exhibit p-type conductivity tendencies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417769"},"PeriodicalIF":2.8,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020691","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}

引用次数: 0

Quantum capacitance of dressed monolayer jacutingaite Pt2HgSe3 修饰单层尖晶石Pt2HgSe3的量子电容

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-09-01 DOI: 10.1016/j.physb.2025.417731

Tran Cong Phong , Ta T. Tho , Nguyen T. Nam , Le T.T. Phuong

引用次数: 0