Physica B-condensed Matter最新文献

{"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}

{"title":"Structural and magnetic properties of Fe100-xTix nanocrystalline powders prepared by planetary ball mill process","authors":"Harekrushna Behera ,&nbsp;Sourav Mandal ,&nbsp;M. Manivel Raja ,&nbsp;Perumal Alagarsamy","doi":"10.1016/j.physb.2025.417168","DOIUrl":"10.1016/j.physb.2025.417168","url":null,"abstract":"<div><div>Nanocrystalline Fe_100-xTi_x (<em>x</em> = 0–25) powders are synthesized via a mechanical alloying process, and investigated their properties with varying milling times (<em>t</em>_mill) and compositions (<em>x</em>). Structural studies revealed that Fe sites were substituted by Ti, resulting in the formation of nonequilibrium Fe(Ti) solid solutions with large dislocation density (1.2 × 10¹⁷m⁻²-2.2 × 10¹⁷m⁻²) and fine crystallites (∼10 nm). The determined lattice constant reveals significant disorders. Magnetic properties illustrate that coercivity (<em>H</em>_C) increases up to a certain <em>t</em>_mill and then decreases but increases progressively with <em>x</em>. This could be attributed to the development of dislocation density, grain boundary, and fine nanocrystals. Saturation magnetization (<em>M</em>_S) diminishes with increasing <em>t</em>_mill and Ti. <em>H</em>_C and <em>M</em>_S were found to be ∼0.40–4.01 kA/m and ∼2.156–1.291T, respectively, in the Fe_100-xTi_x. These results are quite useful for understanding the effect of Ti in Fe_100-xTi_x and possible applications in electric transformer cores, as soft magnetic inclusions in hard/soft exchange coupled spring permanent magnets, etc.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417168"},"PeriodicalIF":2.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705181","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":"An insightful observation concerning the effects of co-doping with Zn and Sn on the magnetic and non-linear optical response of CdO thin films","authors":"Maruf Hassan Nishat ,&nbsp;Md. Kamruzzaman ,&nbsp;Md. Mintu Ali ,&nbsp;Md. Abdus Sattar","doi":"10.1016/j.physb.2025.417163","DOIUrl":"10.1016/j.physb.2025.417163","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In this work, we have investigated the doping effects Zn and Sn on nonlinear optical response and magnetic response of CdO thin films prepared by cost-effective spray pyrolysis method. The optical efficiency was determined from the optical absorbance, transmittance, and linear refractive index. Dielectric parameters were calculated and found to be increased with increasing wavelength and co-doping elements. Dielectric loss decreased with increasing energy level. Uv–vis absorbance spectra were utilized to obtain band gap and were found to be in the order of ∼2.42–2.50 eV. A noticeable improvement was found in nonlinear optical parameters for (Zn + Sn) co-doped CdO lattice, where &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mi&gt;χ&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; was estimated to be around &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;0.072&lt;/mn&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;0.125&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; esu, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mi&gt;χ&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ∼ &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;5.65&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;18&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;4.17&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;14&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; esu, and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ∼&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;2.12&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;16&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;9.83&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;13&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; esu; respectively. The dispersion of refractive index was analyzed in terms of Wemple–DiDomenico (WDD) single oscillator model. The oscillator parameters &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/msub&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/msub&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; were calculated and discussed. The nonlinear refractive index of the (Zn + Sn) co-doped CdO thin films was calculated and displayed a correlation with the linear refractive index. The effective oscillator energy (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) increased with concentration of doping elements (from 4.86 eV to 5 eV) similar to optical band gap and optical moments (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) were found to be decreased with increasing concentration of Sn co-doping. Again, optical conductivity was found to be increased with Zn-doping and Sn co-doping concentration. From the magnetic investigation it was found that paramagnetic CdO la","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417163"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687221","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":"Electrical resistivity of Gd and Lu diluted in 5d-series metals","authors":"V.P. Ramunni ,&nbsp;A.M.F Rivas ,&nbsp;A.L. de Oliveira ,&nbsp;A. Troper","doi":"10.1016/j.physb.2025.417103","DOIUrl":"10.1016/j.physb.2025.417103","url":null,"abstract":"<div><div>In this work, we study the temperature independent resistivity of Gd and Lu impurities diluted in transition metal hosts belonging to the <em>5d</em>-series within a hybridized two-band system using a <em>T</em>-matrix formulation. We assume that electrical conduction is governed solely by <em>s</em>-electrons, while the screening of the charge difference induced by the impurities is handled by <em>d</em>-electrons. Importantly, we incorporate the impact of volume differences between impurity and host atoms and account for translational symmetry breaking, which leads to a non-local charge potential that can be self-consistently calculated via an extended Friedel’s sum rule. Additionally, and under some circumstances, our model allows for a clear separation between impurity-induced scattering effects arising from <em>d-d</em> and <em>s-d</em> interactions. We explore two types of band structures: a simplified “parabolic” band and a more realistic band structure calculated from first principles using VASP. Our Numerical results were obtained for transition metal hosts across the entire 5d series.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417103"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687223","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":"BiLSTM-based complete stress–strain behavior prediction in monolayer graphene under uniaxial stretching: An integrated molecular dynamics study","authors":"Lei Chen,&nbsp;Tinghong Gao,&nbsp;Yutao Liu,&nbsp;Yong Ma,&nbsp;Yongchao Liang","doi":"10.1016/j.physb.2025.417165","DOIUrl":"10.1016/j.physb.2025.417165","url":null,"abstract":"<div><div>Understanding the mechanical properties of monolayer graphene is essential for ensuring its durability in complex operating environments. While traditional experimental approaches are often cost-prohibitive and difficult to reproduce under specific conditions, molecular dynamics (MD) simulations provide an effective alternative for modeling these scenarios. However, MD simulations become computationally intensive when multiple factors are involved. In contrast, machine learning (ML) enables rapid and accurate prediction of material properties through pattern recognition in limited datasets, given adequate training and feature analysis. This study implements a bidirectional long short-term memory (BiLSTM) model trained on MD-derived data to predict the mechanical response of monolayer graphene under uniaxial tensile loading. MD simulations were used to generate mechanical response data under various temperature, chirality, and defect conditions. The BiLSTM model was then used to analyze the relationship between these factors and the mechanical response. Upon evaluation, the BiLSTM model demonstrated a strong fit, effectively capturing and predicting the stress–strain curve. These results demonstrate the excellent ability of the proposed model to accurately predict the mechanical properties of monolayer graphene. The research paradigm proposed here, combining MD simulations and ML, shows remarkable potential for predicting and designing the properties of monolayer graphene.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417165"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687224","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 study of Cs3SbX6 (X = F, Cl) for scintillation and optoelectronic applications","authors":"Muhammad Yar Khan ,&nbsp;Muhammad Awais Jehangir ,&nbsp;Nabeel Israr ,&nbsp;Arzoo Hassan ,&nbsp;Umer Younis ,&nbsp;Junaid Khan ,&nbsp;Matiullah Khan ,&nbsp;Azim Khan ,&nbsp;Abdullah Al Souwaileh","doi":"10.1016/j.physb.2025.417150","DOIUrl":"10.1016/j.physb.2025.417150","url":null,"abstract":"<div><div>This work investigates the structural, elastic, optoelectronic and thermodynamic features of novel ternary halide double perovskites Cs₃SbX₆ (X = F, Cl) using density functional theory (DFT) paradigm. The lattice parameters of these ternary halide DPs Cs₃Sb(F/Cl)₆ were determined to be 10.12 Å and 11.89 Å, respectively. The energy bandgap was calculated using PBE-GGA in conjunction with the TB-mBJ exchange-correlation functional. The ternary halide double perovskite containing F exhibited an elevated band gap value attributable to the enlargement of halide anion size. The inverse relation between bandgap and lattice parameters indicates that an increase in lattice constant leads to a reduction in the electronic band gap. The estimates of the DOS have elucidated the characteristics of the electronic states that contribute to the formation of energy bands. The optimal light yield (LY) under ideal circumstances is measured at 106411.28 ph/MeV for Cs₃SbF₆ and 123304.56 ph/MeV for Cs₃SbCl₆, indicating its prospective use in scintillating devices. Additionally, the optical characteristics, including complicated <span><math><mrow><mi>ε</mi><mspace></mspace><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, absorption coefficients <span><math><mrow><mi>α</mi><mspace></mspace><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, reflectivity <span><math><mrow><mi>R</mi><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, and refractive index <span><math><mrow><mi>n</mi><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, are calculated for these newly proposed composites. The computed thermodynamic parameters indicate a negative Gibbs Free Energy (G) and an increase in the heat capacities of these compounds, demonstrating their stability. A comprehensive investigation of the optical properties indicates that Cs₃SbX₆ (X = F, Cl) is a promising candidate for high-energy radiation detection and many optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417150"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705733","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 on the material removal mechanism of polycrystalline gold film nanomilling","authors":"Yanquan Geng ,&nbsp;Wenhan Zhu ,&nbsp;Li Chen ,&nbsp;Chen Li ,&nbsp;Yongda Yan ,&nbsp;Jiqiang Wang","doi":"10.1016/j.physb.2025.417164","DOIUrl":"10.1016/j.physb.2025.417164","url":null,"abstract":"<div><div>Nanostructures fabricated on metal films have found applications in biosensing, nanooptics, and nanoelectronics. Atomic force microscope (AFM) tip-based nanofabrication represents a promising approach for fabrication of nanostructures. However, the material removal mechanism and subsurface damage of polycrystalline gold during nanomilling remain poorly understood. In this study, we investigated the nanomilling mechanism of polycrystalline gold films through a combination of experimental analysis and molecular dynamics (MD) simulations. It has been observed that the material removal rate is influenced by the maximum undeformed chip thickness (UCT). Moreover, MD simulations demonstrate that grain boundaries inhibit dislocation nucleation and motion more effectively than in single-crystal materials. Complex dislocations and stacking faults are generated during nanomilling at high strain rates, leading to material embrittlement. Our findings deepen the understanding of material removal mechanism and elucidate the impact of grain boundaries on subsurface damage during nanomilling, offering valuable insights for fabrication of nanostructures on metal films.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417164"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143698005","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}