Physica B-condensed Matter最新文献

{"title":"Anisotropic pressure dependence of the in-plane effective mass in optimally doped Hg-based cuprates: a Casimir energy approach","authors":"Abdullo Ahadov ,&nbsp;Davron Dzhuraev","doi":"10.1016/j.physb.2025.417864","DOIUrl":"10.1016/j.physb.2025.417864","url":null,"abstract":"<div><div>The effect of external pressure on Hg-based cuprate superconductors is central to understanding their anisotropic electronic behavior. While the pressure dependence of <span><math><mrow><msub><mi>T</mi><mi>c</mi></msub></mrow></math></span> is well studied, its influence on the effective mass of charge carriers is poorly known, especially under uniaxial compression. Here, we analyze uniaxial and hydrostatic pressure derivatives of the in-plane effective mass <span><math><mrow><msup><msub><mi>m</mi><mrow><mi>a</mi><mi>b</mi></mrow></msub><mo>∗</mo></msup></mrow></math></span> in optimally doped Hg-12(n−1)n high-<span><math><mrow><msub><mi>T</mi><mi>c</mi></msub></mrow></math></span> cuprates within the Casimir energy framework. Analytical expressions are derived and applied to the first five Hg-12(n−1)n members. Calculations show that <em>a</em>-axis and hydrostatic pressure reduce <span><math><mrow><msup><msub><mi>m</mi><mrow><mi>a</mi><mi>b</mi></mrow></msub><mo>∗</mo></msup></mrow></math></span>, whereas <em>c</em>-axis pressure increases it. The effect's magnitude and anisotropy decrease with increasing <span><math><mrow><msub><mtext>CuO</mtext><mn>2</mn></msub></mrow></math></span> layers, with Hg-1245 exhibiting an anomalous response linked to lattice instabilities and interlayer decoupling. Results agree with Uemura's universal relation and other theories, offering quantitative predictions to guide future uniaxial-pressure experiments.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"718 ","pages":"Article 417864"},"PeriodicalIF":2.8,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223250","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 triaxial strain effects on the physical properties of Rb2TiBr6 double perovskite for photocatalytic and thermoelectric applications","authors":"A. Jabar ,&nbsp;Y. Selmani ,&nbsp;S. Benyoussef ,&nbsp;L. Bahmad","doi":"10.1016/j.physb.2025.417855","DOIUrl":"10.1016/j.physb.2025.417855","url":null,"abstract":"<div><div>In this study, we conduct a comprehensive computational investigation of the compound Rb₂TiBr₆, focusing on the influence of triaxial strain on its mechanical, electronic, optical, photocatalytic and thermoelectric properties. All calculations were performed within the framework of density functional theory (DFT) using the Wien2k computational package. Structural optimization was carried out with the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), while the modified Becke–Johnson (mBJ) potential was employed to evaluate the electronic and optical properties. In addition, the thermoelectric performance was assessed by combining DFT results with semi-classical Boltzmann transport theory (SBT). The optimized structure of Rb₂TiBr₆ adopts a cubic phase with a lattice parameter of 10.594 Å. The calculated elastic constants confirm its mechanical stability under different strain conditions. Further analysis indicates that the compound exhibits ductile and anisotropic characteristics, with bonding predominantly of ionic nature. The electronic band structure and density of states (DOS) confirm that Rb₂TiBr₆ is a semiconductor with an indirect band gap (Γ–X), which increases from 1.952 eV to 2.115 eV as the applied strain varies from 0 % to 6 %. Optical analysis reveals strong absorption above 10⁴ cm⁻¹ and low reflectivity in the visible region, highlighting its potential for photovoltaic applications. Furthermore, the material exhibits excellent photocatalytic activity, underscoring its suitability for water-splitting processes. Thermoelectric analysis reveals that the application of strain enhances the figure of merit (ZT), reaching ∼3.5 at low temperature, which underscores the strong potential of Rb₂TiBr₆ for efficient thermoelectric energy conversion.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417855"},"PeriodicalIF":2.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221049","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":"Advanced electrochemical insights and biomedical activities of WO3/TiO2 heterostructures","authors":"Satam Alotibi ,&nbsp;Awais Khalid ,&nbsp;Wajeehah Shahid ,&nbsp;Maria Khizar","doi":"10.1016/j.physb.2025.417838","DOIUrl":"10.1016/j.physb.2025.417838","url":null,"abstract":"<div><div>This study synthesized WO₃/TiO₂ nanocomposites using a controlled ex-situ technique. The DPPH method was used to prepare the WO3/TiO2 for antioxidant activity. Our findings showed that the highest Percentage of antioxidant activity of WO₃/TiO₂ exhibited DPPH inhibition activity values of 61.21 %, 64.56 %, and 64.75 %, respectively, due to the activity of DPPH in scavenging radicals. The observed inhibition zones for <em>E. coli</em> and Klebsiella were 25.64 mm and 24.17 mm. For electrochemical studies, at different current densities (0.8, 1.0, 1.2, and 1.4 A g⁻¹), the TiO₂-WO₃ exhibits the longest discharge time. For specific capacitance, TiO₂-WO₃ composite shows the maximum capacitance, reaching 80 F g⁻¹ at 0.8 A g⁻¹ and holding onto 59.5 F g⁻¹ at 1.4 A g⁻¹. In terms of energy density, TiO₂-WO₃ composite reached a maximum of 6.4 Wh kg⁻¹ at 0.8 A g⁻¹. This study indicates that WO₃/TiO₂ nanocomposites hold significant potential for future biomedical and high-performance supercapacitors.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417838"},"PeriodicalIF":2.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221147","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":"Temperature-dependent polarization evolution of photoluminescence in Ruddlesden–Popper perovskite (PEA)2SnI4","authors":"Wei Tang ,&nbsp;Yanxin Han ,&nbsp;Enzheng Shi ,&nbsp;Linjun Li","doi":"10.1016/j.physb.2025.417839","DOIUrl":"10.1016/j.physb.2025.417839","url":null,"abstract":"<div><div>Ruddlesden–Popper (RP) tin halide perovskites attract lots of research interests for opto-electronic devices because of its smaller optical bandgaps, smaller effective masses for carriers and are less toxic compared to its lead-based counterparts. Lots of optical characterization have been done but discussion of polarization is relatively few. We use linear and circular polarization resolved spectroscopy to investigate the polarization property of (PEA)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>SnI<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> from 4 K to room temperature and under external magnetic field, since polarization is a new degree of freedom for opto-electronic devices. We found that the absorption and photoluminescence of excitons in (PEA)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>SnI<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> is linear polarized, and the degree of linear polarization decreases from 0.6 at 4 K to 0.08 at 290 K, and degree of circular polarization is zero. The polarization direction can be rotated by magnetic field at 2.4 deg per tesla. We also observed exciton fine structure of the band edge bright exciton, the energy splitting of two orthogonal states is only 3 meV. Our findings on such polarized exciton property can be benefit for opto-electronic devices application.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417839"},"PeriodicalIF":2.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221148","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 half-metallic ferromagnetism and optical properties of magnesium-based Mg(Fe/Mn)2O4 spinels for spintronic and clean energy","authors":"E.M. Jalal ,&nbsp;H. Kerrai ,&nbsp;H. Saadi ,&nbsp;M. Salama ,&nbsp;A. Hasnaoui ,&nbsp;M. El Bouziani","doi":"10.1016/j.physb.2025.417849","DOIUrl":"10.1016/j.physb.2025.417849","url":null,"abstract":"<div><div>We utilized first principles calculations so as to investigate structural stability, optical, electronic, as well as magnetic properties for Mg(Fe/Mn)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> spinel alloys. We showed that both compounds are ferromagnetic, with optimal lattice parameters of 8.47 Å for MgFe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> and 10.07 Å for MgMn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>. The electronic properties revealed that both compounds exhibit semiconductor behavior, with direct band gaps of 0.18 eV for MgFe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> and 2.8 eV for MgMn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> in the spin-down state, while displaying metallic behavior in the spin-up state. Additionally, the optical analysis indicates high absorption coefficients in the UV region, coupled with high reflectivity at 0 eV, highlighting their favorable optoelectronic characteristics. Furthermore, the magnetic analysis demonstrates that both compounds exhibit ferromagnetic properties, with magnetic moments approximating 5 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> for MgFe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> and 4 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> for MgMn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>. Based on these results, these alloys show potential as candidates for spintronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417849"},"PeriodicalIF":2.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221155","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":"Electronic band structure, stability and thermoelectric performances of two phases of Cu2S: ab initio PAW approach","authors":"V.P. Zhukov ,&nbsp;E.V. Chulkov","doi":"10.1016/j.physb.2025.417850","DOIUrl":"10.1016/j.physb.2025.417850","url":null,"abstract":"<div><div>The electronic band structure calculations for β- and γ-phases of copper sulfide Cu₂S were performed by using the LDA + U and hybrid exchange-correlation potential approximations. The mechanical stability of both phases have been confirmed via calculations of elasticity constants. Based on the phonon spectra calculations it has been shown that the β-phase is dynamically unstable. This favours the transitions of copper atoms from positions inside the Cu₂S layers into the interlayer spacing. Within the framework of the Boltzmann-Onsager theory, considering the dependence of the electron relaxation time on the electron energy and wave vector, the calculations were performed for the electric conductivity, Seebeck coefficient, power factor and figure-of-merit. The concentration dependence of the figure-of-merit at a high amount of p-type carriers is shaped as an extremum curve because of the balance between a temperature-caused increase in the electrical conductivity and a decrease in the Seebeck coefficient. The maximum of figure-of-merit can be reached at a carrier concentration of 10²¹ 1/cm³ approximately.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417850"},"PeriodicalIF":2.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221048","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":"Influence of lithium doping on oxygen vacancy formation in YCrO3 Perovskite","authors":"A.A. Gnidenko,&nbsp;P.G. Chigrin","doi":"10.1016/j.physb.2025.417833","DOIUrl":"10.1016/j.physb.2025.417833","url":null,"abstract":"<div><div>The effect of lithium doping on oxygen vacancy formation in YCrO₃ is investigated using ab initio computational methods. Changes in the charge distribution, and in the atomic and electronic structures of YCrO₃, are analyzed in detail. It is found that lithium doping significantly reduces the oxygen vacancy formation energy. This reduction is associated with a redistribution of electron density, mirroring the electron compensation process observed in positively charged supercells of undoped YCrO₃, and resulting in vacancy stabilization via the energetically favored Cr³⁺ state. These findings are important for a fundamental understanding of oxygen defect formation and the influence of dopant ions. The results can also guide the rational design of new yttrium orthochromite–based materials for applications in ionic conductivity, as well as photo- and electrocatalysis.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417833"},"PeriodicalIF":2.8,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158718","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":"Tuned decoration of GO by FeCu bimetallic nanoparticles for wideband microwave absorption and reduced radar cross section","authors":"Fahimeh Zare-Nazari,&nbsp;Mahdieh Dehghani-Dashtabi,&nbsp;Masoud Mohebbi,&nbsp;Hoda Hekmatara","doi":"10.1016/j.physb.2025.417852","DOIUrl":"10.1016/j.physb.2025.417852","url":null,"abstract":"<div><div>FeCu bimetallic NPs were synthesized and then, decorated the GO sheets by tunned weight ratios of (2:1) and (3:1). FeCu/GO (2:1) &amp; (3:1) nanocomposites exhibited excellent microwave absorption, attributed to synergy of polarization loss (surface polarization and dipole) and multiple magnetic resonance. The FeCu/GO (2:1) exhibited a minimum reflection loss of −82.83 dB at a frequency of 8.32 GHz, with a thickness of 3 mm. Moreover, the broadest absorption bandwidth was observed for FeCu/GO (3:1) at a thickness of 2.6 mm, which covered the entire X and Ku bands. The radar cross section (RCS) and far field calculation showed that by covering a typical perfect electrical conductor (PEC) sphere with FeCu/GO nanocomposites, the RCS and far field reduced 30–50 dB and 20 dB, respectively, in comparison with uncovered PEC. Consequently, the FeCu/GO nanocomposite have been verified as a promising material for advanced microwave absorber in practical application.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417852"},"PeriodicalIF":2.8,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221047","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":"Effect of a magnetic field on the degenerate antiferromagnetic Ising model","authors":"K.Sh. Murtazaev,&nbsp;M.A. Magomedov,&nbsp;M.R. Dzhamaludinov,&nbsp;M.K. Ramazanov,&nbsp;A.K. Murtazaev","doi":"10.1016/j.physb.2025.417822","DOIUrl":"10.1016/j.physb.2025.417822","url":null,"abstract":"<div><div>Using the replica Monte Carlo algorithm, we investigated the antiferromagnetic Ising model on a body-centered cubic lattice with competing exchange interactions in the presence of an external magnetic field. The influence of the external magnetic field on the thermodynamic and magnetic properties of this model was studied. Temperature and field dependences of the main thermodynamic parameters were obtained. A phase diagram of the critical temperature as a function of the external magnetic field was constructed for the considered model. The ground-state magnetic structures were determined over a wide range of magnetic fields.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417822"},"PeriodicalIF":2.8,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221145","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":"Band gap modulation and improved optoelectronic and thermoelectric properties in Sn-doped RbCaCl3 perovskites","authors":"Salma Zahan ,&nbsp;Omar Alsalmi ,&nbsp;A.Z. Ziauddin Ahmed ,&nbsp;Mohammad Abdur Rashid","doi":"10.1016/j.physb.2025.417831","DOIUrl":"10.1016/j.physb.2025.417831","url":null,"abstract":"<div><div>Perovskite compounds are widely studied for their structural versatility and tunable properties, making them ideal for optoelectronic and energy applications. This study employs first-principles calculations to investigate the optoelectronic and thermoelectric properties of RbCa<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Sn<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Cl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (<span><math><mi>x</mi></math></span> = 0, 0.25, 0.50, 0.75, 1) halide perovskites. Elastic constants confirm the mechanical stability of all compounds except RbCaCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, while Pugh’s and Poisson’s ratios indicate their ductile nature. RbCaCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> exhibits an indirect band gap of 4.95 eV, whereas Sn doping induces a direct band gap, ranging from 2.36 eV to 0.96 eV. Optical analysis reveals strong absorption in the visible to ultraviolet range, along with enhanced dielectric constants and optical conductivity in Sn-rich compositions. However, Sn doping reduces lattice thermal conductivity and electrical conductivity. These findings highlight Sn-doped RbCaCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> perovskites as promising candidates for solar cells, thermoelectric devices, and energy harvesting applications due to their tunable band gaps, strong optical absorption, and enhanced thermoelectric performance.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417831"},"PeriodicalIF":2.8,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159487","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}