Physica B-condensed Matter最新文献

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Isotropic and linear magnetoresistance of Co1−xFexSi at x=0.2; 0.4; 0.65 x=0.2时Co1−xFexSi的各向同性和线性磁电阻;0.4;0.65
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-28 DOI: 10.1016/j.physb.2026.418334
A.E. Petrova , S. Yu. Gavrilkin , V.A. Stepanov , S.S. Khasanov , Dirk Menzel , S.M. Stishov
{"title":"Isotropic and linear magnetoresistance of Co1−xFexSi at x=0.2; 0.4; 0.65","authors":"A.E. Petrova ,&nbsp;S. Yu. Gavrilkin ,&nbsp;V.A. Stepanov ,&nbsp;S.S. Khasanov ,&nbsp;Dirk Menzel ,&nbsp;S.M. Stishov","doi":"10.1016/j.physb.2026.418334","DOIUrl":"10.1016/j.physb.2026.418334","url":null,"abstract":"<div><div>We studied the magnetoresistance (MR) of well-characterized samples of Co<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Fe<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Si at x=0.2, 0.4, and 0.65 at temperatures between 1.8 and 100 K and magnetic fields of 9 T. The quasilinear dependence of MR on the magnetic field at low temperatures and the practically isotropic properties of MR in these compounds are tentatively attributed to the specifics of Weyl electron spectra and general disorder of the materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418334"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081194","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
Fabrication and exploration of illumination intensity effects on the optoelectronic and solar cell properties of a novel benzothiazole based pyrano[3,2-c]quinoline (BEHPQ): Experimental and DFT approaches 新型苯并噻唑基吡喃[3,2-c]喹啉(BEHPQ)的制备及光照强度对光电和太阳能电池性能影响的探索:实验和DFT方法
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-23 DOI: 10.1016/j.physb.2026.418313
Sami A. Al-Hussain , Magdy A. Ibrahim , Arafat Toghan , Al-Shimaa Badran , N. Roushdy , Ayman M. Mostafa , Emad M. Masoud , A.A.M. Farag
{"title":"Fabrication and exploration of illumination intensity effects on the optoelectronic and solar cell properties of a novel benzothiazole based pyrano[3,2-c]quinoline (BEHPQ): Experimental and DFT approaches","authors":"Sami A. Al-Hussain ,&nbsp;Magdy A. Ibrahim ,&nbsp;Arafat Toghan ,&nbsp;Al-Shimaa Badran ,&nbsp;N. Roushdy ,&nbsp;Ayman M. Mostafa ,&nbsp;Emad M. Masoud ,&nbsp;A.A.M. Farag","doi":"10.1016/j.physb.2026.418313","DOIUrl":"10.1016/j.physb.2026.418313","url":null,"abstract":"<div><div>This study presents a comprehensive evaluation of the novel pyranoquinoline derivative <strong>BEHPQ</strong> as an active material for optoelectronic devices through structural, morphological, thermal, optical, and electrical analyses. Scanning electron microscopy revealed a hierarchically organized surface with 2–5 μm aggregates and nanoscale roughness (10–12 nm), features that enhance light scattering and charge transport. Thermogravimetric analysis confirmed thermal stability up to 260 °C, supporting its suitability for solution-based processing. Optical measurements revealed a direct bandgap of 2.69 eV, strong UV–visible absorption (323–518 nm), and dual photoluminescence emissions associated with π–π∗ transitions and intramolecular charge transfer. Au/<strong>BEHPQ</strong>/n-Si heterojunction devices fabricated under ambient conditions exhibited strong optoelectronic performance, including a responsivity of 2.4 × 10<sup>10</sup> A/W, detectivity of 3.0 × 10<sup>10</sup> Jones, and open-circuit voltage of 0.45 V under 80 mW/cm<sup>2</sup> illumination, with favorable resistance values. These results underscore <strong>BEHPQ</strong>'s promise as a versatile, solution-processable semiconductor for efficient visible-light photodetectors and hybrid photovoltaic systems.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418313"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081196","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
Structural, magnetic, and transport properties of Cu- and In-substituted Ce2Ni2Sn compounds and their hydrides Cu-和in -取代Ce2Ni2Sn化合物及其氢化物的结构、磁性和输运性质
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-23 DOI: 10.1016/j.physb.2026.418311
J. Kaštil , L.V.B. Diop , P. Král , J. Valenta , M. Míšek , Z. Arnold , O. Isnard
{"title":"Structural, magnetic, and transport properties of Cu- and In-substituted Ce2Ni2Sn compounds and their hydrides","authors":"J. Kaštil ,&nbsp;L.V.B. Diop ,&nbsp;P. Král ,&nbsp;J. Valenta ,&nbsp;M. Míšek ,&nbsp;Z. Arnold ,&nbsp;O. Isnard","doi":"10.1016/j.physb.2026.418311","DOIUrl":"10.1016/j.physb.2026.418311","url":null,"abstract":"<div><div>The influence of chemical substitution on the structural, magnetic, and electronic transport properties has been systematically investigated along the Ce<sub>2</sub>Ni<sub>2-x</sub>Cu<sub>x</sub>Sn series of compounds, which belong to the Kondo lattice system. Then, hydrogen insertion has been carried out to study the effect of negative pressure on their properties. Substitution of Cu for Ni leads to a linear increase of the lattice parameters, with the largest change being observed for x = 0.3, with an expansion of 0.55 % along the c-axis. The antiferromagnetic ground state of the parent compound, Ce<sub>2</sub>Ni<sub>2</sub>Sn, is progressively suppressed with increasing Cu content. A reduction in the Kondo temperature is observed upon Cu substitution for Ni, an evolution discussed in reference to the Compressible Kondo Lattice model. Hydrogen is readily absorbed by these compounds, forming hydrides that are stable in air. The highest hydrogen uptake, reaching 5.7 H atoms per formula unit, was observed for x = 0.1. In contrast, deuterium absorption is significantly lower and occurs only at elevated temperatures; nevertheless, the resulting deuterides exhibit similar unit cell expansion and magnetic behavior. Upon hydrogenation, the Sommerfeld coefficient decreases from 328 mJ mol<sup>−1</sup> K<sup>−2</sup> in Ce<sub>2</sub>Ni<sub>2</sub>Sn to 88 mJ mol<sup>−1</sup> K<sup>−2</sup> for Ce<sub>2</sub>Ni<sub>2</sub>SnD<sub>y</sub>. Hydrogen insertion is found to suppress the antiferromagnetic order in Ce<sub>2</sub>Ni<sub>2</sub>Sn, indicating the hydrogen-induced evolution of competition between RKKY magnetic exchange interaction and Kondo screening. In an attempt to prepare indium for tin-substituted variants for x ranging from 0.1 to 0.3, only the Ce<sub>2</sub>Ni<sub>2</sub>Sn<sub>0.9</sub>In<sub>0.1</sub> alloy was found to be stable, with In substitution inducing a structural transformation from orthorhombic W<sub>2</sub>CoB<sub>2</sub>-type structure (space group Immm) to the P4/mbm symmetry. This compound exhibits a magnetically ordered state below T = 9 K, suggesting antiferromagnetic order and a second magnetic transition at 6.1 K.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418311"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081199","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
Raman spectroscopy and first-principles calculations of trigonal and cubic Mg3Sb2 thin films 三角形和立方Mg3Sb2薄膜的拉曼光谱和第一性原理计算
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-19 DOI: 10.1016/j.physb.2026.418303
Jun-ichi Tani, Hiromichi Ishikawa
{"title":"Raman spectroscopy and first-principles calculations of trigonal and cubic Mg3Sb2 thin films","authors":"Jun-ichi Tani,&nbsp;Hiromichi Ishikawa","doi":"10.1016/j.physb.2026.418303","DOIUrl":"10.1016/j.physb.2026.418303","url":null,"abstract":"<div><div>In recent years, thermoelectric conversion technologies that transform unused waste heat into electricity have attracted considerable attention as potential solutions to global environmental and energy challenges. Among candidate materials, the Zintl-phase compound Mg<sub>3</sub>Sb<sub>2</sub> has emerged as a promising candidate owing to its excellent thermoelectric properties. However, detailed investigations of its lattice vibrational characteristics using Raman spectroscopy remain limited, particularly for the β-phase, for which experimental reports are scarce. In this study, α- and β-Mg<sub>3</sub>Sb<sub>2</sub> thin films were fabricated using RF magnetron sputtering, and their Raman spectra were measured at room temperature. Furthermore, first-principles calculations based on density functional theory and density functional perturbation theory were performed to obtain theoretical Raman spectra, which were subsequently compared with the experimental results. Four Raman peaks were experimentally observed for α-Mg<sub>3</sub>Sb<sub>2</sub> at 72, 118, 212, and 240 cm<sup>−1</sup>, showing good agreement with theoretical predictions. For β-Mg<sub>3</sub>Sb<sub>2</sub>, nine peaks were experimentally identified for the first time in the 66–270 cm<sup>−1</sup> range, with vibrational mode analysis revealing contributions from both Sb and Mg atoms. These findings provide new insights into the crystal structure and lattice vibrational properties of Mg<sub>3</sub>Sb<sub>2</sub>.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418303"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170946","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
The thermal gauge potentials in quantum transport 量子输运中的热规势
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-30 DOI: 10.1016/j.physb.2026.418317
Zheng-Chuan Wang
{"title":"The thermal gauge potentials in quantum transport","authors":"Zheng-Chuan Wang","doi":"10.1016/j.physb.2026.418317","DOIUrl":"10.1016/j.physb.2026.418317","url":null,"abstract":"<div><div>To study the thermal transport driven by the temperature gradient in terms of Kubo's linear response theory, Luttinger and Tatara proposed the thermal scalar [1] and vector potential[2], respectively. In this manuscript, we present another new thermal scalar and vector gauge potentials implemented by the quantum Boltzmann equation (QBE), which originates from the interaction of conduction electrons and phonons. To accomplish this task, we derive a temperature-dependent four-dimensional damping force by the Taylor series expansion on the self-energy of the QBE, which can be related to the thermal scalar and vector gauge potentials, especially the fourth component of the damping force, which is just a power corresponding to a new scalar potential. Based on the local equilibrium assumption, we solve the QBE order by order using the Fourier transformation method. The temperature-dependent damping force and other physical observables are exhibited in the figures, the higher of the temperature, the bigger of the damping force.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418317"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170949","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
Effect of Nb addition on the high-temperature magnetic properties and coefficient of thermal expansion of low-expansion alloys Nb对低膨胀合金高温磁性能和热膨胀系数的影响
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-02-02 DOI: 10.1016/j.physb.2026.418333
Xinteng Shen , Dongliang Guo , Chaozhong Wang , Chunguo Wang , Lei Liu , Yong Ding , Yingli Sun , Xiaoxiao Zhang
{"title":"Effect of Nb addition on the high-temperature magnetic properties and coefficient of thermal expansion of low-expansion alloys","authors":"Xinteng Shen ,&nbsp;Dongliang Guo ,&nbsp;Chaozhong Wang ,&nbsp;Chunguo Wang ,&nbsp;Lei Liu ,&nbsp;Yong Ding ,&nbsp;Yingli Sun ,&nbsp;Xiaoxiao Zhang","doi":"10.1016/j.physb.2026.418333","DOIUrl":"10.1016/j.physb.2026.418333","url":null,"abstract":"<div><div>In this study, we explored how a small addition of niobium (Nb) changes the magnetic behavior and thermal expansion of Fe<sub>60</sub>Ni<sub>33</sub>Co<sub>7</sub> low-expansion alloys when heated to elevated temperatures. The alloys were produced by vacuum induction melting with Nb contents of 0, 0.2, 0.4, and 0.6 wt%, followed by standard thermomechanical processing. Their microstructures were examined using X-ray diffraction (XRD), energy-dispersive spectroscopy (EDS), and electron backscatter diffraction (EBSD), while magnetic parameters—saturation magnetization (<em>B</em><sub>s</sub>), maximum permeability (<em>μ</em><sub>m</sub>), and coercivity (<em>H</em><sub>c</sub>)—together with the coefficient of thermal expansion (CTE) were characterized over a wide temperature range. We found that Nb atoms do not dissolve completely in the γ-FeNiCo matrix but tend to form two kinds of Ni<sub>3</sub>Nb precipitates. The fine disc-shaped γʺ-like particles and the coarser δ-like interact with grain and twin boundaries in quite different ways. When the Nb content (0.4 wt%) is appropriate, the fine γʺ-type precipitates help to stabilize the microstructure and maintain smooth domain-wall motion at 200 °C, which leads to noticeably higher permeability and better magnetic stability. Once the Nb content becomes excessive, however, the coarse δ-Ni<sub>3</sub>Nb particles dominate and start to over-pin the walls, increasing <em>H</em><sub>c</sub> and lowering <em>μ</em><sub>m</sub>. Thermomechanical analysis also showed that the CTE of Nb-containing samples dropped substantially between 100 °C and 300 °C, mainly because the refined twins restricted lattice expansion. Above about 400 °C, the curves of different compositions nearly overlapped. Overall, Nb acts as a dual-function element: it tailors microstructural texture and alters Fe–Fe exchange coupling, both of which shift the Curie temperature and the spontaneous magnetostriction coefficient. These findings provide useful guidance for designing Invar-type alloys with improved magnetic and dimensional stability under high-temperature conditions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418333"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170952","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
Biaxial strain and Se atom doping enhance photocatalytic performance of BS for water splitting 双轴应变和Se原子掺杂增强了BS的光催化裂解性能
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-02-02 DOI: 10.1016/j.physb.2026.418356
Chaofan Li , Bowen Shi , Zhenming Ge , Longjun Wang , Xiangyang Tan , Keyuan Wang , Yiyang Ma , Liqun Yu , Zhaogang Nie , Jun Li , Hengshuai Li
{"title":"Biaxial strain and Se atom doping enhance photocatalytic performance of BS for water splitting","authors":"Chaofan Li ,&nbsp;Bowen Shi ,&nbsp;Zhenming Ge ,&nbsp;Longjun Wang ,&nbsp;Xiangyang Tan ,&nbsp;Keyuan Wang ,&nbsp;Yiyang Ma ,&nbsp;Liqun Yu ,&nbsp;Zhaogang Nie ,&nbsp;Jun Li ,&nbsp;Hengshuai Li","doi":"10.1016/j.physb.2026.418356","DOIUrl":"10.1016/j.physb.2026.418356","url":null,"abstract":"<div><div>In this paper, we systematically investigated the structural stability, electronic properties, and optical properties of monolayer BS using density functional theory (DFT) calculations, as well as its potential as a photocatalyst. We confirmed the good thermodynamic stability of BS and subsequently calculated the indirect band gap semiconductor of 2.03 eV/3.10 eV using the PBE and HSE06 methods. Charge density and projected density of states (PDOS) analysis revealed the microscopic mechanisms of the electronic structure. Calculated band edge potentials confirmed that BS meets the requirements for photocatalytic water splitting. To further enhance the photocatalytic performance, we explored multilayer stacking and straining strategies. We found that simple multilayer stacking had little effect on broadening the absorption spectrum. However, applying biaxial strain effectively manipulated the band gap of BS. Under 6% compressive strain, the band gap of HSE06 was reduced to 2.71 eV, and the band edge position was closer to the reduction potential for water splitting. Furthermore, we proposed a Se atom doping strategy to construct the B<sub>4</sub>S<sub>3</sub>Se structure. Calculations showed that B<sub>4</sub>S<sub>3</sub>Se transformed from an indirect band gap semiconductor to a direct band gap semiconductor, enhancing electron transport. Its band edge still straddles the potentials for hydrogen and oxygen evolution in water, and its absorption wavelength shifts toward the visible light range, enhancing its ability to capture visible light. This study theoretically confirms that strain and Se doping are two effective means of enhancing photocatalytic performance. Se doping, in particular, shifts the photoresponse range while maintaining material stability and a suitable catalytic potential, providing new theoretical basis and material candidates for the design of efficient two-dimensional photocatalysts.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418356"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171020","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
Research on the influence of interfacial modification with silver nanoparticles on kesterite thin-film solar cells 纳米银对kesterite薄膜太阳能电池界面改性的影响研究
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-23 DOI: 10.1016/j.physb.2026.418315
Xingliang Wang , Juchuan Chai , Qiaogang Song , Xinghuan Hu , Chi Yang , Shuying Liao , Yi Huang , Xiaoge Zhang , Shurong Wang
{"title":"Research on the influence of interfacial modification with silver nanoparticles on kesterite thin-film solar cells","authors":"Xingliang Wang ,&nbsp;Juchuan Chai ,&nbsp;Qiaogang Song ,&nbsp;Xinghuan Hu ,&nbsp;Chi Yang ,&nbsp;Shuying Liao ,&nbsp;Yi Huang ,&nbsp;Xiaoge Zhang ,&nbsp;Shurong Wang","doi":"10.1016/j.physb.2026.418315","DOIUrl":"10.1016/j.physb.2026.418315","url":null,"abstract":"<div><div>Silver nanoparticles (Ag NPs) possess distinctive characteristics including low resonant losses, minimal parasitic absorption, high specific surface area, and significant surface activity. This study presents an interfacial modification technique utilizing Ag NPs to improve the performance of Cu<sub>2</sub>ZnSn(S,Se)<sub>4</sub>(CZTSSe) thin-film solar cells. All devices incorporating Ag NPs exhibited enhanced efficiency, attributable to the light-scattering properties of the NPs that boost photon absorption in the CZTSSe layer, combined with near-field effects that improve the dissociation and collection of photo-generated charge carriers. Notably, the device modified with Ag NPs from a 10 nm Ag layer showed an efficiency increase from 10.2 % to 11.7 %, with the short-circuit current density rising from 37.16 mA/cm<sup>2</sup> to 40.41 mA/cm<sup>2</sup> and the open-circuit voltage increasing from 467.2 mV to 496.4 mV. This Ag NP-based interfacial modification approach provides a promising pathway for enhancing CZTSSe thin-film photovoltaic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418315"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081275","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
Magnetic, electronic, linear optical, and photocatalytic properties of the trirutiles NiSb2O6 and NiTa2O6 compounds NiSb2O6和NiTa2O6三萜化合物的磁性、电子、线性光学和光催化性能
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-27 DOI: 10.1016/j.physb.2026.418323
F.J.A. Santos , J.S. Jesus , R. Tartaglia , A.F. Lima
{"title":"Magnetic, electronic, linear optical, and photocatalytic properties of the trirutiles NiSb2O6 and NiTa2O6 compounds","authors":"F.J.A. Santos ,&nbsp;J.S. Jesus ,&nbsp;R. Tartaglia ,&nbsp;A.F. Lima","doi":"10.1016/j.physb.2026.418323","DOIUrl":"10.1016/j.physb.2026.418323","url":null,"abstract":"<div><div>In this work, we employed spin-polarized density functional theory calculations to investigate the magnetic ordering, electronic structure, linear optical response, and photocatalytic activity of NiSb<sub>2</sub>O<sub>6</sub> and NiTa<sub>2</sub>O<sub>6</sub> in the trirutile crystal structure. The calculations were carried out using the GGA-PBEsol functional, with and without the Hubbard U correction, and the modified Becke–Johnson (mBJ) exchange potential. Our results indicate that the antiferromagnetic ground state is dominant in both compounds, with stronger coupling in NiSb<sub>2</sub>O<sub>6</sub>. The mBJ exchange potential provides spin magnetic moments closer to experimental values and direct band gaps of 1.80 eV and 3.88 eV for NiSb<sub>2</sub>O<sub>6</sub> and NiTa<sub>2</sub>O<sub>6</sub>, respectively. Optical spectra indicate absorption onsets consistent with experimental observations, with NiSb<sub>2</sub>O<sub>6</sub> exhibiting an effective optical gap of ∼2.7 eV. Band edge alignment analysis highlights the promising photocatalytic potential of NiTa<sub>2</sub>O<sub>6</sub> for overall water splitting, aided by favorable band positions, making it particularly suitable for UV-driven photocatalysis.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418323"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081273","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
Competition between nematic fluctuations and superconductivity in cuprate superconductors: Quantum Monte Carlo study of a three-orbital Hubbard model 铜超导体中向列波动和超导性之间的竞争:三轨道哈伯德模型的量子蒙特卡罗研究
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-28 DOI: 10.1016/j.physb.2026.418335
Shi-Chao Fang, Jing Fan, Xin-Yi Liao
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