Physica B-condensed Matter最新文献

{"title":"Tuning electronic properties of 2D ferroelectric Al2Se3/graphene heterostructure by ferroelectric polarization and electric field","authors":"Zekai Yuan ,&nbsp;Hao An ,&nbsp;Chunsheng Liu ,&nbsp;Lan Meng ,&nbsp;Wei Yan ,&nbsp;Xiaohong Yan","doi":"10.1016/j.physb.2025.417172","DOIUrl":"10.1016/j.physb.2025.417172","url":null,"abstract":"<div><div>Currently, two-dimensional (2D) ferroelectric heterostructures, characterized by their atomic thickness and switchable polarization, exhibit tunable electronic properties and demonstrate promising potential in microelectronics. Here, 2D Al₂Se₃/graphene ferroelectric heterostructures were investigated based on first-principles calculations. The results show that the band structure of heterostructure exhibit a simple superposition of energy bands of the two individual monolayers, indicating a relatively weak van der Waals (vdW) interaction. Notably, the band alignments and surface potential differences of the heterostructures are highly dependent on the polarization orientation of Al₂Se₃. Furthermore, the contact type and barrier height of the heterostructures can be modulated by external electric field (<em>E</em>): For Al₂Se₃/graphene-FE_down structure, a transition from n-type Ohmic contact to n-type Schottky contact and then to p-type Schottky contact can be achieved. For Al₂Se₃/graphene-FE_up structure, a transition from p-type Ohmic contact to p-type Schottky contact and then to n-type Schottky contact is possible under external electric field. Besides, only a small electric field less than 0.1 V/Å can switch the contact type from Ohmic to Schottky contacts. This work can provide physical guidance for designing controllable Schottky nanodevices with high performance.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417172"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724197","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":"Investigation of Lead-free Cs2AgBiBr6 Double Perovskites for Application in Solar cells","authors":"Saad Ullah ,&nbsp;Norah AlQarni ,&nbsp;Firoz Khan ,&nbsp;Jan sher Khan ,&nbsp;Nora Awad Alkudaisi ,&nbsp;Masoud Al-Rasheidi","doi":"10.1016/j.physb.2025.417174","DOIUrl":"10.1016/j.physb.2025.417174","url":null,"abstract":"<div><div>Hybrid lead halide perovskites are efficient semiconductors with outstanding performance in optoelectronic applications, particularly in photovoltaics. Despite this, their stability and toxicity concerns present substantial obstacles. It is encouraging that double perovskites are emerging as a substitute in this context. Cs₂AgBiBr₆ has shown great potential as a lead-free material thanks to its high stability and non-toxicity. In this work, we have investigated the potential of Cs₂AgBiBr₆ double perovskites for application in solar cells. Initially, the Cs₂AgBiBr₆ powder was synthesized using the solid-state reaction method and its various properties were evaluated. The stability tests revealed excellent thermal and air stability of the Cs₂AgBiBr₆. The XRD results highlighted the superior peak intensity of the annealed Cs₂AgBiBr₆ powder as compared to the as-prepared powders. The obtained powder was used for the solution and vapor processing of Cs₂AgBiBr₆ double perovskite thin films. The resulting films' structural, morphological, and photophysical properties were analyzed, shedding light on the potential of each route.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417174"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734957","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":"Above room temperature TC, 100% spin-polarization, and a high thermoelectric response in the ordered CaCu3Mn2Ir2O12","authors":"H.M.W. Safdar ,&nbsp;Sohail Mumtaz ,&nbsp;Ihab Mohamed Moussa ,&nbsp;S. Nazir","doi":"10.1016/j.physb.2025.417149","DOIUrl":"10.1016/j.physb.2025.417149","url":null,"abstract":"<div><div>Thermoelectric (TE), electronic, and magnetic properties of the CaCu<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Mn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Ir<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O₁₂ structure were studied based on <em>ab-initio</em> approach. Ferromagnetic and two distinct ferrimagnetic (FiM)-I/FiM-II states were examined to figure out the stable magnetic ground state of the system. Our results revealed that antiferromagnetic interactions between Cu<span><math><mi>↑</mi></math></span>/Mn<span><math><mi>↑</mi></math></span> and Ir<span><math><mi>↓</mi></math></span> ions lead to a FiM-II. The charge transport potential for the system is assessed by estimating the various TE factors, where positive S represents the <span><math><mi>p</mi></math></span>-type semiconducting aspect and a high figure of merit of 0.95 at 300 K, validates the system potential for TE applications. Strikingly, the motif displays a 100% spin-polarization, holding an energy-gap of 0.7 eV in the spin-minority channel, which is high enough to restrict the spin-flipping. Further, the FiM-II ordering is verified from the calculated spin moment of 0.6/3.25/<span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>57</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span> on the Cu/Mn/Ir ion and form spin-magnetization density isosurfaces. Finally, the estimated Curie temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>) is 322 K.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417149"},"PeriodicalIF":2.8,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695959","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 prediction of two-dimensional B3Ox (x = 1, 2) with bilayer boron kagome lattice","authors":"Yu-Xiang Chen ,&nbsp;Ying Zhu ,&nbsp;Jun-Hui Yuan ,&nbsp;Pan Zhang ,&nbsp;Bei Peng ,&nbsp;Hao Wang ,&nbsp;Jiafu Wang","doi":"10.1016/j.physb.2025.417170","DOIUrl":"10.1016/j.physb.2025.417170","url":null,"abstract":"<div><div>The kagome lattice has emerged as a novel platform for exploring multiple quantum states, and the design of new kagome lattice materials is instrumental in deepening research in this field. Recently, Gao et al. (Adv. Sci. <strong>2023</strong>, 2305059) theoretically predicted a novel bilayer kagome borophene (BK-borophene) with multiple van Hove singularities. However, the weak antioxidant properties of this borophene hinder its practical applications. In this work, we have designed two novel boron oxides, B₃O and B₃O₂, based on BK-borophene using first-principles calculations combined with surface oxidation strategies. Compared to BK-borophene, the newly designed B₃O and B₃O₂ exhibit excellent antioxidant properties without compromising the bilayer kagome lattice structure composed of boron. Unlike the metallic BK-borophene, both boron oxides are semiconductors. In addition, we investigate the evolution of kagome energy bands in B₃O and B₃O₂ using DFT and tight-binding models, providing a theoretical foundation for future related applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417170"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687222","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":"Emergent multiple mobility edges and reentrant localization in a quasiperiodic modulated dimerized Kitaev superconductor model","authors":"Yuan Yang,&nbsp;Zhe Pan,&nbsp;Xiaobing Li","doi":"10.1016/j.physb.2025.417146","DOIUrl":"10.1016/j.physb.2025.417146","url":null,"abstract":"<div><div>We study a one-dimensional dimerized Kitaev superconductor model by considering a quasiperiodic modulation on the on-site potential term, where the same disorder is applied to the sublattice sites of a unit cell. This type of uniform quasiperiodic potential can also induce the topological Anderson insulator (TAI) phase, which is very similar to the staggered case. Through the inverse and normalized participation ratios, fractal dimension, and level spacing, we demonstrate that the TAIs host different types of intermediate bulk states. Particularly, we obtain a novel intermediate phase with coexisting extended, critical and localized states separated by multiple mobility edges. Moreover, we find that the quasiperiodic modulation can lead to reentrant localization transition.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417146"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143715538","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 structure engineering of Zr-doped Ti3C2 and Ti3CN MXenes for efficient hydrogen evolution reaction","authors":"Shrestha Dutta,&nbsp;Rudra Banerjee","doi":"10.1016/j.physb.2025.417148","DOIUrl":"10.1016/j.physb.2025.417148","url":null,"abstract":"<div><div>Hydrogen production via the Hydrogen Evolution Reaction (HER) is crucial for sustainable energy, but its reliance on expensive Pt-based catalysts limits scalability. Here, we investigate the catalytic performance of Zr-doped Ti₃C₂ and Ti₃CN MXenes using first-principles density functional theory (DFT). Our results show that Zr doping at 3% and 7% significantly enhances HER activity by reducing the work function to the optimal range of 3.5–4.5 eV and achieving near-zero Gibbs free energy (<span><math><mrow><mo>|</mo><mi>Δ</mi><msub><mrow><mi>G</mi></mrow><mrow><msup><mrow><mi>H</mi></mrow><mrow><mo>∗</mo></mrow></msup></mrow></msub><mo>|</mo></mrow></math></span>= 0.18–0.16 eV), ideal for efficient hydrogen adsorption and desorption. Bader charge analysis reveals substantial electron accumulation at Zr and N sites, facilitating charge transfer and improving catalytic performance. These findings establish Zr-doped MXenes as cost-effective, high-performance alternatives to noble metal catalysts, offering a scalable pathway toward green hydrogen production and next-generation electrocatalysts.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417148"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143680539","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":"Magnetocaloric behavior in a spinel high-entropy oxide with magnetic cations distributed across A and B sites","authors":"Neha Sharma,&nbsp;Nikita Sharma,&nbsp;Tirthankar Chakraborty,&nbsp;Sourav Marik","doi":"10.1016/j.physb.2025.417143","DOIUrl":"10.1016/j.physb.2025.417143","url":null,"abstract":"<div><div>Magnetocaloric effect and relative cooling power of the high-entropy oxide (Ni<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Mg<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Co<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Cu<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Zn<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>)(Mn<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>666</mn></mrow></msub></math></span>Fe<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>666</mn></mrow></msub></math></span>Cr<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>666</mn></mrow></msub></math></span>)O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> have been systematically investigated. This material crystallizes in a cubic structure and undergoes a ferrimagnetic to paramagnetic transition. The maximum magnetic entropy change <span><math><mi>Δ</mi></math></span> S<span><math><msub><mrow></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></math></span> and relative cooling power were calculated for a field change from 100 Oe to 20 kOe, yielding values of 0.522 J/kg K and a consistently high RCP over a broad temperature range, respectively. The scaling approach near the transition temperature to study the behavior of magnetic entropy change <span><math><mi>Δ</mi></math></span> S<span><math><msub><mrow></mrow><mrow><mi>M</mi></mrow></msub></math></span>(T,H) revealed that, under high magnetic fields, the <span><math><mi>Δ</mi></math></span> S<span><math><msub><mrow></mrow><mrow><mi>M</mi></mrow></msub></math></span>(T,H) curves collapse into a single universal curve independent of temperature or external field. The theoretical model indicates that electron–electron interactions, magnetoelastic coupling, and electron–phonon scattering are crucial factors in determining the magnetocaloric effect of the system. These findings provide valuable insights into the potential of high-entropy oxides for solid-state cooling applications and open new avenues for exploring magnetocaloric properties.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417143"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695958","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":"Comparison of optical properties and self Q-switched lasing in Cr-Nd co-doped GdVO4 and YVO4 single crystals","authors":"M. Soharab ,&nbsp;R. Bhatt ,&nbsp;N.S. Benerji ,&nbsp;Indranil Bhaumik","doi":"10.1016/j.physb.2025.417171","DOIUrl":"10.1016/j.physb.2025.417171","url":null,"abstract":"<div><div>Crystals of 0.5 at% Nd-1.0 at% Cr co-doped YVO₄ and GdVO₄ were grown by optical floating zone technique. Absorption is polarization sensitive for both the crystals with higher value for polarization ∥ to c-axis. Also, the overall absorption for Cr,Nd:YVO₄ is higher. For Cr ion a broad polarization sensitive absorption around 900–1300 nm appears. Bandgap is also polarization sensitive and is slightly higher for co-doped YVO₄. Photoluminescence intensity corresponding to transition at 1064 nm for Cr,Nd:YVO₄ is lower due to the higher absorption of Cr ion in Nd:YVO₄. Further, Judd-Ofelt analysis revealed that the spectroscopic quality factor for both the crystals is nearly same. However, the estimated absorption and stimulated emission cross-section is higher for co-doped YVO₄. Estimated radiative lifetime is ∼112 μs for Cr,Nd:GdVO₄ and ∼95 μs for Cr,Nd:YVO₄. Further, self Q-switched pulsed lasing was demonstrated in [100] elements. The co-doped GdVO₄ crystal exhibits lower threshold power and higher slope efficiency.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417171"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705734","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":"Orbital magnetic susceptibility of multifold fermions","authors":"D.A. Pshenay-Severin ,&nbsp;A.T. Burkov","doi":"10.1016/j.physb.2025.417136","DOIUrl":"10.1016/j.physb.2025.417136","url":null,"abstract":"<div><div>Topological semimetals are intensively studied in recent years. Besides the well known Weyl and Dirac semimetals, some materials possess nodes with linear crossing of multiple bands. Low energy excitations around these nodes are called multifold fermions and can be described by <span><math><mrow><mi>k</mi><mi>⋅</mi><mi>p</mi></mrow></math></span> Hamiltonian with pseudospin greater than 1/2. In the present work we investigate the contribution of these states into orbital magnetic susceptibility <span><math><mi>χ</mi></math></span>. We have found that, similarly to Weyl semimetals, the dependence of susceptibility on chemical potential <span><math><mi>μ</mi></math></span> shows an extremum when <span><math><mi>μ</mi></math></span> is close to the band crossing energy. In the case of half-integer pseudospin, this extremum is a minimum and the susceptibility is negative (diamagnetic). While in the case of integer pseudospin, the susceptibility is large and positive (paramagnetic) due to the contribution of dispersionless band, corresponding to zero pseudospin projection. This leads also to nonmonotonic temperature dependence of <span><math><mi>χ</mi></math></span>. As an example, we considered the case of cobalt monosilicide, where the states near the <span><math><mi>Γ</mi></math></span> point correspond to pseudospin 1 without spin-orbital interaction, and to a combination of Weyl node and pseudospin-3/2 states taking into account spin-orbit coupling.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417136"},"PeriodicalIF":2.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687220","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":"Nonreciprocal Spin Cherenkov excitation induced by Dzyaloshinskii-Moriya interaction in ferromagnetic nanowires","authors":"Mingming Yang ,&nbsp;Ming Yan","doi":"10.1016/j.physb.2025.417167","DOIUrl":"10.1016/j.physb.2025.417167","url":null,"abstract":"<div><div>The Spin-Cherenkov Effect (SCE) is a spin wave (SW) excitation phenomenon that occurs when a disturbance in the magnetic system exceeds the minimum phase velocity of the SWs. In this study, we investigate the influence of bulk Dzyaloshinskii-Moriya interaction (DMI), an antisymmetric exchange interaction, on the SCE in quasi-three-dimensional permalloy nanostrips using micromagnetic simulations. Our results show that the SWs excited by moving magnetic pulses in the system exhibit notable nonreciprocity that is dependent on the strength of the bulk DMI. Furthermore, we demonstrate that applying a spin-polarized electric current can effectively manipulate this nonreciprocity. Analytical calculations accounting for the bulk DMI and spin transfer torque are in good agreement with our numerical results. The combination of DMI and an electric current provides an effective means for harnessing the nonreciprocal Cherenkov excitation of SWs, which may have potential applications in the development of magnonic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417167"},"PeriodicalIF":2.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695960","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}