{"title":"Accurate first-principles study of essential fundamental properties of ferrimagnetic spinel FeCr2O4 for spintronics and optoelectronics","authors":"Faiza Imran , Robina Ashraf , Tariq Mahmood , Moussab Harb","doi":"10.1016/j.physb.2026.418350","DOIUrl":"10.1016/j.physb.2026.418350","url":null,"abstract":"<div><div>Iron chromite (FeCr<sub>2</sub>O<sub>4</sub>) is an essential spinel oxide and a promising candidate for next-generation spintronic and optoelectronic devices. Here, we present a systematic and accurate first-principles study of the electronic structure and optical properties of ferrimagnetic FeCr<sub>2</sub>O<sub>4</sub>, employing density functional theory (DFT) with Hubbard U corrections to properly describe the strongly correlated Fe and Cr 3d states. We benchmarked multiple GGA functionals (PBE, RPBE, PW91, WC, PBEsol) and U values (2.5-5.0 eV), identifying WC+U and PBEsol+U (U = 2.5 eV) as the most reliable approaches, yielding band gaps (1.3 eV and 1.2 eV) in excellent agreement with experiment (1.33 eV). Building on this validated methodology, we report for the first time the complete set of optical constants of FeCr<sub>2</sub>O<sub>4</sub> (dielectric function, absorption coefficient, refractive index, extinction coefficient, and energy-loss function). The results reveal strong absorption spanning the IR, visible, and extreme UV regions, linked to asymmetric spin-polarized d-d transitions between Fe and Cr states. These properties suggest FeCr<sub>2</sub>O<sub>4</sub> as a versatile functional material for spintronic, optoelectronic, and solar energy conversion applications, expanding the design space for transition-metal spinels.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418350"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172735","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}
J.B. Yan , Y. Yang , D.B. Zhou , T. Lin , K.H. Gao
{"title":"Anomalous temperature dependence of Hall effect in Al2O3/SrTiO3 heterostructures","authors":"J.B. Yan , Y. Yang , D.B. Zhou , T. Lin , K.H. Gao","doi":"10.1016/j.physb.2026.418378","DOIUrl":"10.1016/j.physb.2026.418378","url":null,"abstract":"<div><div>This study investigates the anomalous temperature dependence of the Hall effect in Al<sub>2</sub>O<sub>3</sub>/SrTiO<sub>3</sub> heterostructures with high electron concentration. Unlike conventional systems where nonlinear Hall resistance diminishes with rising temperature, an unusual enhancement is observed in the intermediate temperature range (10–150 K). Using a two-band model, the behavior is attributed to two distinct electron transport channels: one confined near the interface (channel A) and the other extending into the SrTiO<sub>3</sub> substrate (channel B). The key mechanism is the difference in electron mobilities between two channels, driven by an additional transverse optical phonon scattering present only in the interface-confined channel A. This scattering leads to increased mobility disparity and enhanced nonlinear Hall response at intermediate temperatures, providing new insight into scattering mechanisms in oxide heterostructures.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418378"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172771","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}
Jothika B , Govindaraj Rajamanickam , Mrunal Deshpande , Uma Bharathy R
{"title":"A-site stoichiometry-driven structural optimization of FAPbI3 in HTL-free carbon-based perovskite solar cells","authors":"Jothika B , Govindaraj Rajamanickam , Mrunal Deshpande , Uma Bharathy R","doi":"10.1016/j.physb.2026.418362","DOIUrl":"10.1016/j.physb.2026.418362","url":null,"abstract":"<div><div>Formamidinium lead iodide (FAPbI<sub>3</sub>) perovskite solar cells have attracted significant attention due to their near-ideal bandgap and potential for high efficiency, however, achieving stable and cost-effective device architectures remains a challenge. In this work, we systematically investigate the influence of Formamidinium Iodide (FAI) concentration on the structural, optical, morphological, and photovoltaic properties of additive-free FAPbI<sub>3</sub> perovskite solar cells fabricated in a hole-transport-layer-free carbon-based architecture. X-ray diffraction confirms phase evolution and enhanced crystallinity with optimized FAI stoichiometry, while UV–visible spectroscopy shows strong, uniform absorption across 400–800 nm. Photoluminescence studies reveal suppressed non-radiative recombination for the optimized 1.5 M FAI composition, indicating reduced defect density and improved crystalline quality. FTIR analysis verifies the effective incorporation of organic and inorganic components, resulting in a more uniform perovskite framework. Field-emission scanning electron microscopy shows compact films with large, well-defined grains and smooth grain boundaries. As a result, the optimized device exhibits significantly improved photovoltaic performance, with enhanced current density, open-circuit voltage, and fill factor. Incident photon-to-current efficiency measurements confirm efficient photon-to-electron conversion, while electrochemical impedance spectroscopy indicates reduced charge recombination and improved charge transport. These results demonstrate that precise stoichiometric control of FAI is an effective structural regulation strategy for developing low-cost, efficient, and HTL-free carbon-based FAPbI<sub>3</sub> perovskite solar cells.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418362"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172734","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":"Direct Z-scheme photocatalytic water splitting on SiS2/Janus SiSSe van der Waals heterostructures: A first-principles study","authors":"Shuai Lv, Fujun Liu","doi":"10.1016/j.physb.2026.418381","DOIUrl":"10.1016/j.physb.2026.418381","url":null,"abstract":"<div><div>The production of clean energy represents a crucial strategy for addressing environmental pollution challenges. In this study, we designed and investigated a SiS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/Janus SiSSe van der Waals heterojunction (vdWH) as an efficient photocatalyst for hydrogen generation through water splitting. First-principles calculations reveal that the SiS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/SSiSe configuration facilitates electron transfer from the SSiSe layer to the SiS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> layer, with band edges optimally straddling water redox potentials to establish a direct Z-scheme photocatalytic system. Furthermore, biaxial strain effectively modulates the band edge positions, thereby enhancing photon utilization in the water-splitting reaction and achieving a remarkable solar-to-hydrogen conversion efficiency of 22.40% alongside significantly improved light absorption characteristics. These findings demonstrate the substantial application potential of SiS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/SSiSe vdWH in photocatalytic water splitting, providing valuable theoretical insights and new material design principles for clean energy technologies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418381"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172743","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}
Sharah H. Aldirham , Ahmed Helal , Serag Eldin Elbehairi , Jawaher Shawaf , Norah Alqhtani , Fawzeyah Alkhaloofa , Kaltham B. Aljaloud , Mohd Shkir , Atif Mossad Ali
{"title":"Novel synthesis of Ag:WO3/TiO2 nanocomposites for photocatalytic reduction of Cr(VI) and anticancer activities","authors":"Sharah H. Aldirham , Ahmed Helal , Serag Eldin Elbehairi , Jawaher Shawaf , Norah Alqhtani , Fawzeyah Alkhaloofa , Kaltham B. Aljaloud , Mohd Shkir , Atif Mossad Ali","doi":"10.1016/j.physb.2026.418361","DOIUrl":"10.1016/j.physb.2026.418361","url":null,"abstract":"<div><div>Titanium dioxide (TiO<sub>2</sub>) is widely used in photocatalysis and biomedicine but suffers from limited visible-light absorption and charge recombination. To overcome these drawbacks, Ag@WO<sub>3</sub>/TiO<sub>2</sub> nanocomposites were synthesized via sol–gel with varying Ag content (0.5–4.0 wt%) and fixed 5.0 wt% WO<sub>3</sub>. The prepared nanocomposites were annealed at 450 °C to achieve the final crystalline phase. Structural and optical analyses revealed that WO<sub>3</sub> reduced TiO<sub>2</sub> crystallite size, while Ag incorporation induced lattice strain, oxygen vacancies, and strong Ag–TiO<sub>2</sub> and W–O–Ti interactions. TEM confirmed well-dispersed TiO<sub>2</sub>, WO<sub>3</sub>, and Ag phases, with UV–Vis/DRS showing band gap narrowing to 2.14 eV, enhancing visible-light absorption. The 0.5% Ag sample exhibited the highest surface area (65.8 m<sup>2</sup>/g), while the 4.0% Ag composite achieved the best performance, reducing 95% of Cr(VI) and inducing G2 arrest and apoptosis in cancer cells. These results demonstrate that the incorporation of WO<sub>3</sub> and Ag enhance TiO<sub>2</sub> stability, electronic interactions, and activity, making Ag@5%WO<sub>3</sub>/TiO<sub>2</sub> a promising multifunctional material for environmental and biomedical applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418361"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172782","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":"A study comparing the impact of Hubbard U-driven d–d electron correlation in density functional theory on the structural and physical properties of Mn3+ and Mn4+ manganites","authors":"P. Srikanth Patnaik, Anushree Roy, Tilak Das","doi":"10.1016/j.physb.2026.418387","DOIUrl":"10.1016/j.physb.2026.418387","url":null,"abstract":"<div><div>Manganites host rich material characteristics. Despite decades of study, many of the microscopic mechanisms governing their physical properties remain unresolved. In this article, we compare the effect of the Hubbard U correction within density functional theory (DFT+U) on a set of AMnO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (A = La, Pr, Ca, Sr, Ba) compounds, having varying oxidation states and stabilize in hexagonal or orthorhombic lattice structures while exhibiting different types of antiferromagnetic ground states and insulating characteristics. We find that the U correction appreciably influences the distortion index in Jahn–Teller-active systems. For GdFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>-type or hexagonal distortion, the same is comparatively insensitive to U. A monotonic relationship between Mn-site charge surplus/deficit and the distortion index highlights the role of Mn–O hybridization. Across all compounds, the extent of dependence of electronic band gap and Mn magnetic moment on U is highlighted. The possible explanations for the observed effect of U are discussed.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418387"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172738","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":"Nonlinear optical response of Haldane model quantum dots in the field of an elliptically polarized pulse","authors":"Krishna Rana Magar, Vadym Apalkov","doi":"10.1016/j.physb.2026.418382","DOIUrl":"10.1016/j.physb.2026.418382","url":null,"abstract":"<div><div>We study theoretically the nonlinear interaction of Haldane model quantum dots with an elliptically polarized pulse. We characterize this interaction in terms of a nonlinear optical absorption and a generation of high-order harmonics. Due to intrinsic chirality of the Haldane model quantum dots, their interaction with the pulse depends on its handedness. Both the absorption and the high harmonic generation in the field of a pulse are strongly enhanced for the left-handed polarization of a pulse and are suppressed for a right-handed pulse. The effects have non-monotonic dependence on the intrinsic phase of the Haldane model, which determines the intrinsic chirality of the system. The strongest nonlinear optical response is realized at intermediate values of the phase, <span><math><mrow><mo>≈</mo><mn>2</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>0</mn></mrow></msup></mrow></math></span>. The generated high-order harmonics in the field of an elliptically polarized pulse are also elliptically polarized with the ellipticity that strongly depends on the pulse handedness and the field amplitude.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418382"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172787","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":"The preparation of DyGd-L1L2 MOFs and the luminescent sensing properties for pH value","authors":"Chuanfang Wu , Zitao Yan , Yong Pu , Dachuan Zhu","doi":"10.1016/j.physb.2026.418347","DOIUrl":"10.1016/j.physb.2026.418347","url":null,"abstract":"<div><div>A series of bimetallic-organic frameworks (MOFs), Dy<sub>x</sub>Gd<sub>1-x</sub>-L<sub>1</sub>L<sub>2</sub> (x = 0.005, 0.01, 0.015, 1), have been synthesized via solvent-thermal method using Gd<sup>3+</sup> as the matrix ion, Dy<sup>3+</sup> as the emission center, 1,10-phenanthroline(L<sub>1</sub>) and 2-aminoterephthalic acid(L<sub>2</sub>) as organic ligands, DMF and methanol as solvents. The XRD and FT-IR patterns indicated the concentration of Dy<sup>3+</sup> did not change the crystal structure and bonding, and the SEM morphologies demonstrated the MOFs as irregular flake-like particles. The PL spectra revealed two characteristic peaks of Dy<sup>3+</sup> (481 nm and 575 nm) arisen from transition of <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>15/2</sub> and <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>13/2</sub> appeared, with the highest intensity at x = 0.01. Notably, the emission intensity of Dy<sub>0.01</sub>Gd<sub>0.99</sub>-L<sub>1</sub>L<sub>2</sub> increased linearly with the increase of pH within a range of 3.4-8.8, and the acidity coefficient (pKa) was calculated as 3.69, implying a good sensing for pH value, combined with a good cyclic stability and anti-interference, which was deduced from protonation/deprotonation with the variation of pH value.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418347"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172795","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}
Liyuan Jiang , Xiansheng Tang , Teng Miao , Xiangli Qin , Chunhua Du , Haiqiang Jia , Taiping Lu , Zhaowei Wang
{"title":"Photo-generated carriers behavior under varying temperature conditions","authors":"Liyuan Jiang , Xiansheng Tang , Teng Miao , Xiangli Qin , Chunhua Du , Haiqiang Jia , Taiping Lu , Zhaowei Wang","doi":"10.1016/j.physb.2026.418396","DOIUrl":"10.1016/j.physb.2026.418396","url":null,"abstract":"<div><div>This study investigates the escape behavior of photo-generated carriers in multi-quantum well PIN structures. Under open-circuit (OC) conditions, the photoluminescence (PL) intensity exhibits a three-stage variation with temperature: it decreases gradually in the low-temperature range (10K–55K), rises in the medium-temperature range (55K–100K), and decreases again above 100K. In contrast, under short-circuit (SC) conditions, the PL intensity decreases monotonically with increasing temperature. By analyzing the PL integral intensity and maximum PL intensity, the carrier escape ratio under SC conditions is determined to be 81.7%–86.5% at 10K, and stabilizes at approximately 97%–99% in the high-temperature range (>100K). Elevated temperature increases the activation ratio of donors and acceptors, enhancing the built-in electric field, which significantly affects the movement of photo-generated carriers. Changes in peak wavelength and full width at half maximum (FWHM) at different temperatures further confirm the enhanced carrier escape process under SC conditions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418396"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172446","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":"Electron mobility in triangular GaN quantum wells: Role of dielectric screening and remote phonons","authors":"Truong Van Tuan , Tran Trong Tai , Nguyen Duy Vy","doi":"10.1016/j.physb.2026.418395","DOIUrl":"10.1016/j.physb.2026.418395","url":null,"abstract":"<div><div>We study electron transport in coupled GaN quantum wells, focusing on dielectric-environment effects and many-body screening. A self-consistent bilayer screening model is used to analyze mobility limited by Coulomb disorder, interface roughness, acoustic phonons, longitudinal optical phonons, and oxide-induced optical phonons. The influence of interwell coupling and carrier distribution is examined over a wide temperature range. At low temperatures, mobility is dominated by interface roughness and Coulomb scattering, while acoustic phonons control transport at intermediate temperatures. At room temperature, intrinsic and remote optical phonons govern mobility, leading to pronounced dielectric-dependent trends. Comparisons between h-BN, Al<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, and HfO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> environments show that stronger dielectric polarization enhances remote phonon coupling and suppresses mobility, yielding values of <span><math><mrow><mn>4</mn><mo>.</mo><mn>5</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span>–<span><math><mrow><mn>8</mn><mo>.</mo><mn>7</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>3</mn></mrow></msup><mspace></mspace><mi>cm</mi></mrow></math></span> <span><math><mrow><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup><mo>/</mo></mrow></math></span> <span><math><mi>V</mi></math></span> <!--> <!-->s. Interwell separation weakly affects mobility beyond a characteristic length scale, whereas asymmetric carrier populations enhance screening and improve high-temperature transport. These results clarify screening-controlled transport mechanisms in low-dimensional systems.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418395"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172732","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}