{"title":"From geometric to topological close-packing Ag(100-x)Nix nanoparticles","authors":"Mingxiang Jiang , Zean Tian , Quan Zheng , Xiaoping Wu , Shouwei Chen","doi":"10.1016/j.physb.2026.418332","DOIUrl":"10.1016/j.physb.2026.418332","url":null,"abstract":"<div><div>The macroscopic properties are usually determined by the microstructure that can be tuned by the element composition of alloy nanoparticles. The structural transition of the rapidly cooled 2000-atom Ag<sub>(100-<em>x</em>)</sub>Ni<sub><em>x</em></sub> nano-droplets is investigated by molecular dynamics (MD) simulations, in terms of the system energy, pair distribution function, 3D view and the largest standard cluster analysis. It is found that as the fraction of Ni content decreases from 80 % to 65 %, the potential energy of the nano-droplet/particle increases; Ag atoms tend to form a single-layer shell on the surface and then extend towards the interior of the nanoparticles, rather than forming a outmost multi-layer shell; the AgNi nanoparticles changes from the geometric close-packing (GCP) phase to topological close-packing (TCP) structure. In the GCP/TCP-mixed Ag<sub>30</sub>Ni<sub>70</sub> nanoparticle, the TCP phase are usually composed of C14/C15 phase in various patterns; while the Ag<sub>35</sub>Ni<sub>65</sub> nanoparticle is only composed of C15 units and some defects. A mixed structure is obtained through two phase transitions, where the liquid-solid transition results in TCP structures then the TCP-GCP occurs in a solid-solid transition. These findings not only enrich solidification theory, but also can guide the regulation of the structure and properties of AgNi nanoparticles.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418332"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170950","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}
Abdalrahman M. Rayan , Naglaa AbdelAll , Ghada A. Khouqeer , A.E. Elmeshneb , A. Ashour , A.A. Azab , Mohamed Asran Hassan , Mahrous R. Ahmed
{"title":"Assessing the thermal stability of dielectric LaAlO3 for high-frequency electronic devices","authors":"Abdalrahman M. Rayan , Naglaa AbdelAll , Ghada A. Khouqeer , A.E. Elmeshneb , A. Ashour , A.A. Azab , Mohamed Asran Hassan , Mahrous R. Ahmed","doi":"10.1016/j.physb.2026.418326","DOIUrl":"10.1016/j.physb.2026.418326","url":null,"abstract":"<div><div>This study comprehensively investigates the temperature-dependent dielectric and electrical properties of lanthanum aluminate (LaAlO<sub>3</sub>) ceramics synthesized via the Pechini method. FE-SEM analysis revealed a porous, foam-like morphology composed of aggregated, non-uniform particles, while EDX confirmed the presence of La, Al, and O with carbon impurities. This work provides a detailed analysis of impedance, while the synthesis and structural characteristics were previously reported [1], AC conductivity, dielectric constant, <span><math><mrow><msub><mi>ε</mi><mi>r</mi></msub></mrow></math></span>, and dielectric loss, <span><math><mrow><mi>tan</mi><mrow><mo>(</mo><mi>δ</mi><mo>)</mo></mrow></mrow></math></span>, across the temperature range from 20<sup>o</sup>C to 245<sup>o</sup>C range with 15<sup>o</sup>C for each increase step, were investigated. Results show clear thermally activated AC conductivity, consistent with a hopping conduction model mediated by localized charge carriers, likely oxygen vacancies. Crucially, the activation energy, E<sub>a</sub>, derived from the AC conduction (0.40 eV) is nearly identical to the E<sub>a</sub> obtained from the dielectric relaxation process (0.41 eV). This equivalence provides strong evidence that the observed loss mechanism is directly controlled by the hopping motion of the same localized charge carriers. Furthermore, strong low-frequency dispersion in <span><math><mrow><msub><mi>ε</mi><mi>r</mi></msub></mrow></math></span> and <span><math><mrow><mi>tan</mi><mrow><mo>(</mo><mi>δ</mi><mo>)</mo></mrow></mrow></math></span> is attributed to Maxwell–Wagner interfacial polarization. Analysis of the dielectric modulus confirms a non-Debye relaxation with a distribution of relaxation times, underscoring the influence of the LaAlO<sub>3</sub> microstructure. These findings demonstrate that the Pechini method yields a material with reproducible and thermally stable dielectric characteristics, positioning LaAlO<sub>3</sub> as a promising candidate for demanding high-frequency electronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418326"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170954","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}
Vinola Johnson , Vinitha G , Sathish S , M. Tamilelakkiya , T.C. Sabari Girisun , Thiyagarajan M
{"title":"Third order nonlinear optical properties of polymer-perovskite nanocomposites for optical limiter","authors":"Vinola Johnson , Vinitha G , Sathish S , M. Tamilelakkiya , T.C. Sabari Girisun , Thiyagarajan M","doi":"10.1016/j.physb.2026.418299","DOIUrl":"10.1016/j.physb.2026.418299","url":null,"abstract":"<div><div>The Nonlinear Optical properties (NLO) of the PVA/CMC loaded with Lanthanum Praseodymium Aluminate (LaPrAlO<sub>3</sub>) nanoparticles was investigated via the Z scan setup at Q-switched Nd:YAG laser (i.e) at 532 nm excitation at nanosecond regime. An excellent improvement is noticed in the NLO characteristics of the filler integrated polymer nanocomposites has been reported in comparison to the individual nanofillers. Further the nanofillers exhibits Saturable absorption whereas on integrating it within the polymer matrix it exhibits the features of Reverse Saturable Absorption. This improved NLO features is due to the complex energy band structures that are formed during the synthesis that promote resonant transition to the conduction band via Surface Plasmon Resonance (SPR). Therefore, the RSA observed in the polymer nanocomposites is highly attributed to the Optical Limiting ability of the nanocomposite. This NLO properties are supported and proved through the structural, Vibrational, thermal and linear optical properties.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418299"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081193","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":"ZnO and CuO/ZnO nanostructured thin films via thermal spray pyrolysis for ethanol sensing at room temperature: A cost-effective approach","authors":"Tusar Saha , Selina Akter Lucky , Mehnaz Sharmin , Jiban Podder","doi":"10.1016/j.physb.2026.418300","DOIUrl":"10.1016/j.physb.2026.418300","url":null,"abstract":"<div><div>In response to the growing demand for efficient room-temperature gas sensors, this study explores the fabrication and characterization of ZnO nanostructured thin films (NTFs) and CuO/ZnO bilayer nanocomposite thin films (NCTFs) using a cost-effective thermal spray pyrolysis technique. Comprehensive analyses, including XRD with Rietveld refinement, FESEM, and UV–Vis spectroscopy, confirmed the crystalline phases, morphology, and optical properties of the films. ZnO films exhibited uniform nanoscale particles with 43.5 % porosity and a band gap of 3.12 eV, while CuO/ZnO films showed larger grains and a wider band gap of 3.85 eV. Gas sensing tests at 303 K revealed that ZnO films offered higher ethanol sensing responses with response and recovery times of 603 s and 217 s, respectively. ZnO thin films are highly suitable for room-temperature gas-sensing applications, whereas CuO/ZnO composite films exhibit superior performance with faster response (474 s) and recovery (225 s) times.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418300"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081197","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}
Pan Yi , Yinlong Chen , Yucan Chen , WenJing Zhao , Binbing Zhang , Guangye Fan , Ruijin Hu , Feng Xu , Yuxue Zhou , Shaobo Zhang , Xiangdong Meng
{"title":"Tuning the Isoelectronic Trap States in Ni-doped ZnO Thin Films for Enhanced and Controllable Visible Photoluminescence","authors":"Pan Yi , Yinlong Chen , Yucan Chen , WenJing Zhao , Binbing Zhang , Guangye Fan , Ruijin Hu , Feng Xu , Yuxue Zhou , Shaobo Zhang , Xiangdong Meng","doi":"10.1016/j.physb.2026.418598","DOIUrl":"10.1016/j.physb.2026.418598","url":null,"abstract":"<div><div>In this paper, we investigated the effects of nickel (Ni) doping on the crystal structure, surface morphology and defect characteristics of ZnO films using spin coating method. X-ray diffraction (XRD) analysis revealed that all Ni-doped ZnO thin films exhibit a preferential (002) orientation. X-ray photoelectron spectroscopy (XPS) further confirmed that Ni<sup>2+</sup> ions successfully substitute for Zn<sup>2+</sup> sites, inducing lattice contraction. The Photoluminescence (PL) study revealed that Ni doping completely suppressed the intrinsic ultraviolet emission and induced three characteristic emission peaks in the visible light region. It was found that the 3% doped sample exhibited the optimal luminescence performance, with the visible light emission intensity increasing by three times. This was attributed to the synergistic effect of the isoelectronic traps and intrinsic point defects. When the doping concentration exceeded 3%, concentration quenching occurred due to the reduction in defect spacing.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"733 ","pages":"Article 418598"},"PeriodicalIF":2.8,"publicationDate":"2026-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147603769","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}
K. El Kihel , Z. El Fatouaki , A. Tahiri , M. Idiri , M. El Bouziani
{"title":"Electronic structure, optical, phonon, mechanical, thermodynamic, and hydrogen storage properties of A2VH6 (A = Ca, Sr, Ba) perovskite hydrides by DFT calculations","authors":"K. El Kihel , Z. El Fatouaki , A. Tahiri , M. Idiri , M. El Bouziani","doi":"10.1016/j.physb.2025.418219","DOIUrl":"10.1016/j.physb.2025.418219","url":null,"abstract":"<div><div>First-principles investigation of the hydride perovskites <em>A</em><sub><em>2</em></sub><em>VH</em>6 (<em>A</em> = <em>Ca</em>, <em>Sr</em>, <em>Ba</em>) was performed using density functional theory to explore their structural, electronic, mechanical, phononic, optical, and hydrogen storage properties. Structural optimization confirms that all compounds adopt a stable cubic perovskite phase and satisfy mechanical stability criteria. Calculated elastic and mechanical parameters show a strong dependence on the <em>A</em>-site cation, with bulk, shear, and Young's moduli increasing from <em>Ca</em>2<em>VH</em>6 to <em>Ba</em>2<em>VH</em>6, reflecting progressive lattice reinforcement. <em>Ca</em>2<em>VH</em>6 and <em>Sr</em>2<em>VH</em>6 exhibit brittle behavior, while <em>Ba</em>2<em>VH</em>6 approaches ductility, accompanied by increased fragility and slight elastic anisotropy. Electronic structure analysis indicates metallic character for all compounds, dominated by V-3<em>d</em> and H-1<em>s</em> states in the [<em>V H</em>6] octahedra. Hybrid HSE06 spin-polarized calculations reveal a magnetic ground state <em>Sr</em>2<em>VH</em>6, whereas <em>Ca</em>2<em>VH</em>6 and <em>Ba</em>2<em>VH</em>6 remain non-magnetic. Phonon and thermodynamic analyses confirm dynamical stability, while optical properties show significant low-energy absorption and conductivity. Hydrogen storage assessments indicate promising gravimetric capacities of 4.41 %, 2.60 %, and 1.82 % for <em>Ca</em>2<em>VH</em>6, <em>Sr</em>2<em>VH</em>6, and <em>Ba</em>2<em>VH</em>6, respectively, with moderate desorption temperatures near ambient conditions. These results establish <em>A</em>2<em>V H</em>6 hydrides as mechanically stable, electronically conductive, and promising candidates for reversible hydrogen storage applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418219"},"PeriodicalIF":2.8,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978668","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":"Nernst-effect-based thermoelectric performance in single-layer manganese trifluorides MnF3","authors":"Teguh Budi Prayitno , Esmar Budi , Riser Fahdiran , Yanoar Pribadi Sarwono","doi":"10.1016/j.physb.2026.418262","DOIUrl":"10.1016/j.physb.2026.418262","url":null,"abstract":"<div><div>The thermoelectric performance of single-layer transition manganese trifluoride MnF<sub>3</sub> based on the Nernst effect was investigated using first-principles calculations. Analysis of the electronic structure confirmed that MnF<sub>3</sub> is a ferromagnetic Dirac half-metal, consistent with the previous results. Based on the magnetic anisotropy energy, we also confirmed that the in-plane ferromagnetic order as the magnetic orientation. Although the anomalous Nernst coefficients were small for all configurations, thermoelectric performance in the out-of-plane ferromagnetic order was superior to the in-plane ferromagnetic order in the absence of doping. Conversely, thermoelectric performance in the in-plane ferromagnetic order was better than that in the out-of-plane ferromagnetic order by introducing doping. Some integer Chern numbers (<span><math><mrow><mi>C</mi><mo>=</mo><mn>1</mn></mrow></math></span> and <span><math><mrow><mi>C</mi><mo>=</mo><mo>−</mo><mn>1</mn></mrow></math></span>), with or without doping, were found only in the out-of-plane ferromagnetic order when the Hubbard correction was included, suggesting single-layer MnF<sub>3</sub> as a potential candidate for thermoelectric materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418262"},"PeriodicalIF":2.8,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978659","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}
Anna N. Morozovska , Victor N. Pavlikov , Yuriy O. Zagorodniy , Iryna V. Kondakova , Andrii V. Bodnaruk , Oleksandr S. Pylypchuk , Oksana V. Leshchenko , Myroslav V. Karpets , Roman O. Kuzian , Eugene A. Eliseev
{"title":"Coexistence of ferroelectric and relaxor-like phases in a multiferroic solid solution (1-x)Pb(Fe1/2Nb1/2)O3 – хPbMnO3","authors":"Anna N. Morozovska , Victor N. Pavlikov , Yuriy O. Zagorodniy , Iryna V. Kondakova , Andrii V. Bodnaruk , Oleksandr S. Pylypchuk , Oksana V. Leshchenko , Myroslav V. Karpets , Roman O. Kuzian , Eugene A. Eliseev","doi":"10.1016/j.physb.2026.418266","DOIUrl":"10.1016/j.physb.2026.418266","url":null,"abstract":"<div><div>Experimental and theoretical studies of unusual polar, dielectric and magnetic properties of room temperature multiferroics, such as perovskites Pb(Fe<sub>1/2</sub>Nb<sub>1/2</sub>)O<sub>3</sub> (PFN) and Pb(Fe<sub>1/2</sub>Ta<sub>1/2</sub>)O<sub>3</sub> (PFT), are very important. We study the phase composition, dielectric and ferroic properties of the PFN and PFT doped with Mn ions. Electric measurements revealed the ferroelectric-type hysteresis of electric charge in pure PFN ceramics and in PFN ceramics substituted with 10 % of Mn. Magnetostatic measurements reveal the pronounced ferromagnetic properties of PFN−Mn 5 % ceramics, a paramagnetic or a weak ferromagnetic-like behavior of magnetization in other PFN−Mn and PFT−Mn ceramics. Temperature dependences of the dielectric permittivity of PFN−Mn 10 % and PFN−Mn 15 % ceramics have two pronounced maxima, one of which is relatively sharp and has a weak frequency dispersion; another is diffuse and has a strong frequency dispersion. A further increase in the Mn content up to 20 % leads to the right shift of the paraelectric-ferroelectric phase transition temperature, as well as to the strong suppression of the second wide maximum, which transforms into a small diffuse shoulder. An increase in the Mn substitution up to 30 % leads to a significant decrease in the dielectric permittivity and left shift of its maximum; it also induces a pronounced frequency dispersion of the paraelectric-ferroelectric transition temperature inherent to relaxor-like ferroelectrics. To explain observed behavior, we evolved a theoretical model describing the polar and dielectric properties of PFN−Mn and PFT−Mn ceramics by introducing the Edwards-Anderson order parameter. Comparison of the model with experiment reveals the coexistence of the ordered ferroelectric-like and disordered relaxor-like phases in the PFN−Mn solid solution.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418266"},"PeriodicalIF":2.8,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978666","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":"Effects of non-stoichiometry on the incipient magnetic properties of SnNCo3","authors":"Pragya Tripathi , Himanshu , Murali Rangarajan , J.J. Pulikkotil","doi":"10.1016/j.physb.2026.418293","DOIUrl":"10.1016/j.physb.2026.418293","url":null,"abstract":"<div><div>We present a comprehensive study on the electronic, magnetic, and structural properties of the antiperovskite compound SnNCo<sub>3</sub> to investigate its proximity to a ferromagnetic quantum critical point (FM-QCP). Motivated by experimental observations indicating strong electron correlations and spin-glass-like behavior in the absence of long-range magnetic order, we employ density functional theory (DFT) within the local spin density approximation (LSDA), complemented by LSDA+<span><math><msub><mrow><mi>U</mi></mrow><mrow><mi>e</mi><mi>f</mi><mi>f</mi></mrow></msub></math></span> and fixed spin moment (FSM) methodologies. Surprisingly, our calculations reveal a ferromagnetic ground state with a substantial density of states at the Fermi level, dominated by Co <span><math><mrow><mn>3</mn><mi>d</mi></mrow></math></span> orbitals. The Stoner criteria suggests a magnetic instability in the system, and the ferromagnetic state is energetically favored over antiferromagnetic and nonmagnetic configurations. However, incorporating electron correlations and nitrogen vacancy disorder reveals that strong spin fluctuations significantly renormalize the magnetic energy landscape. Given the absence of long-range magnetic order in the material, we employed the Ginzburg–Landau analysis using FSM calculations, which uncovers soft longitudinal spin fluctuations exceeding the self-consistent Co moment, signaling proximity to ferromagnetic quantum criticality. These findings highlight the subtle interplay of electronic correlations, chemical bonding, and spin fluctuations in driving the magnetism in SnNCo<sub>3</sub>, and position it as a promising candidate for exploring itinerant ferromagnetic quantum critical behavior in nitride antiperovskites.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418293"},"PeriodicalIF":2.8,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146038254","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":"Density functional theory calculation for evaluating VSe2 as anode material for mono-valence (Li+/Na+/K+) and bi-valence (Mg+2/Ca+2/Zn+2) ion battery applications","authors":"Shamik Chakrabarti, A.K. Thakur","doi":"10.1016/j.physb.2025.418242","DOIUrl":"10.1016/j.physb.2025.418242","url":null,"abstract":"<div><div>Density functional theory study of VSe<sub>2</sub>, using it as anode in its bulk and pristine form, for mono-valence (Li<sup>+</sup>/Na<sup>+</sup>/K<sup>+</sup>) and bi-valence (Mg<sup>+2</sup>/Ca<sup>+2</sup>/Zn<sup>+2</sup>) ion battery applications has been performed in this work. VSe<sub>2</sub> has trigonal structure while after intercalation of cations it converts into a rhombohedral structure. The lattice parameter c, A-Se (Where A is mono-valance or bi-valance cations) bond-lengths vary in proportion to ionic radius of A cations. Simulation of electronic structure predicts that for mono-valence and bi-valence cations AVSe<sub>2</sub> are half-metal and semiconductors respectively. Calculation of open circuit voltage predicts that in MgVSe<sub>2</sub> and ZnVSe<sub>2,</sub> the intercalation potential are 1.59–1.69 V and 0.82–0.9 V respectively. However, simulation of diffusion barrier predicts that diffusion barriers are 0.9 and 0.731 eV for Mg<sup>+2</sup> and Zn<sup>+2</sup>, respectively. In this regard, it can be concluded that VSe<sub>2</sub> can be used as anode in Mg-ion and Zn-ion battery system most efficiently.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418242"},"PeriodicalIF":2.8,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940305","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}