Physica B-condensed Matter最新文献_第9页

First‐principles study of the novel two-dimensional monolayer VAl2S4 with half-metallic properties 具有半金属性质的新型二维单层VAl2S4的第一性原理研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-19 DOI: 10.1016/j.physb.2025.417397

Haiming Huang , Ziyu Liu , Jie Chen , Xuejing Yang , Yonghong Hu , Amel Laref

{"title":"First‐principles study of the novel two-dimensional monolayer VAl2S4 with half-metallic properties","authors":"Haiming Huang , Ziyu Liu , Jie Chen , Xuejing Yang , Yonghong Hu , Amel Laref","doi":"10.1016/j.physb.2025.417397","DOIUrl":"10.1016/j.physb.2025.417397","url":null,"abstract":"<div><div>A novel two-dimensional half-metallic monolayer VAl<sub>2</sub>S<sub>4</sub> with 100 % spin polarization is proposed and studied based on first-principles calculations. The stability has been systematically validated through phonon dispersion spectrum, molecular dynamics simulations, cohesive energy, formation energy, elastic constants, and the electron localization function. The VAl<sub>2</sub>S<sub>4</sub> monolayer also maintains intrinsic structural stability under its own gravitational influence. The calculations demonstrate that the half-metallic character of the material remains robust under biaxial strain ranging from −3 % to +2 %. When Hubbard correction is considered, depending on the different values of U chosen, the VAl<sub>2</sub>S<sub>4</sub> monolayer can exhibit extremely rich physical properties, such as half-metal, spin gapless semiconductor, and bipolar magnetic semiconductor. The studies on magnetic anisotropy indicate that the VAl<sub>2</sub>S<sub>4</sub> monolayer has relatively large magnetic anisotropy energy within the <em>xy</em> plane. The high spin polarization, stable half-metallicity, relatively high magnetic anisotropy energy exhibited by the VAl<sub>2</sub>S<sub>4</sub> monolayer, as well as the extremely rich physical properties it shows under the Hubbard correction, endowing it with great application potential in the fields of spin-logic devices and high-density magnetic storage.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417397"},"PeriodicalIF":2.8,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116867","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}

引用次数: 0

A new strategy to modify grain size/basal texture in as-extruded Mg-Sn-Ca alloys via trace Sr addition 添加微量锶改变挤压Mg-Sn-Ca合金晶粒尺寸/基织构的新策略

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-19 DOI: 10.1016/j.physb.2025.417400

Ke Liu , Tianhang Qiu , Yulin Zhang , Hongxing Liang , Wenbo Du

引用次数: 0

First-principles relativistic analysis of Dy-doped CdSe: Electronic band structure, optical properties, and thermoelectric potential for PC-LED applications 镝掺杂CdSe的第一性原理相对论分析：电子能带结构、光学性质和PC-LED应用的热电势

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-18 DOI: 10.1016/j.physb.2025.417395

Salman Ahmad

引用次数: 0

HfP2 monolayer: A material with low lattice thermal conductivity and excellent thermoelectric performance HfP2单层：一种晶格导热系数低、热电性能优异的材料

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-17 DOI: 10.1016/j.physb.2025.417349

Gurpal Singh Khosa , Shuchi Gupta , Ranjan Kumar

{"title":"HfP2 monolayer: A material with low lattice thermal conductivity and excellent thermoelectric performance","authors":"Gurpal Singh Khosa , Shuchi Gupta , Ranjan Kumar","doi":"10.1016/j.physb.2025.417349","DOIUrl":"10.1016/j.physb.2025.417349","url":null,"abstract":"<div><div>Density functional theory based first principle calculations are performed to investigate the properties of <span><math><msub><mrow><mtext>HfP</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer having hexagonal lattice structure (lattice constant = 3.98 Å). The investigated results show that it is an indirect band gap semiconductor with the energy band gap of 1.26 eV. The projected density of states calculation demonstrates that the band formation in <span><math><msub><mrow><mtext>HfP</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer is mainly contributed by the ‘d’ and ‘p’ orbital of Hf and P atoms respectively. The non existence of imaginary curves in the phonon spectra, calculated cohesive energy and elastic constants confirmed that <span><math><msub><mrow><mtext>HfP</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer is dynamically, energetically and mechanically stable. In order to assess the thermoelectric performance of <span><math><msub><mrow><mtext>HfP</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer, the electronic transport coefficients and lattice thermal conductivity has been calculated. It is found to possess a large Gruneisen parameter and low phonon group velocity, hence a low lattice thermal conductivity of 0.12 Wm<sup>−1</sup>K<sup>−1</sup> at room temperature. At room temperature, the n-type (p-type) monolayer is found to have a ZT value of 1.81 (1.34). The obtained results show that <span><math><msub><mrow><mtext>HfP</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer could be used as a thermoelectric material.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417349"},"PeriodicalIF":2.8,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144098902","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}

引用次数: 0

Molecular simulation study of the subsurface damage mechanism of silicon carbide/aluminum composites during laser-assisted grinding 激光辅助磨削过程中碳化硅/铝复合材料亚表面损伤机理的分子模拟研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-17 DOI: 10.1016/j.physb.2025.417394

Tinghong Gao , Qi Li , Kejun Dong , Guiyang Liu , Wanjun Yan , Jin Huang , Han Song , Zhan zhang

{"title":"Molecular simulation study of the subsurface damage mechanism of silicon carbide/aluminum composites during laser-assisted grinding","authors":"Tinghong Gao , Qi Li , Kejun Dong , Guiyang Liu , Wanjun Yan , Jin Huang , Han Song , Zhan zhang","doi":"10.1016/j.physb.2025.417394","DOIUrl":"10.1016/j.physb.2025.417394","url":null,"abstract":"<div><div>Silicon carbide/aluminum (SiC/Al) composites are extensively utilized in applications requiring high temperatures, frequencies, power densities, and radiation resistance because of their exceptional physical and electronic properties. They exhibit high toughness, fatigue resistance, strength, and wear resistance as well as a low thermal expansion coefficient. This research investigates the behavior of SiC/Al composites when subjected to single-particle laser-assisted grinding through molecular dynamics simulations and probes the grinding force, stress distribution, subsurface damage mechanism and the dynamic characteristics of topologically close-packed (TCP). The primary objective is to provide theoretical support for optimizing SiC/Al parameters in ultraprecision grinding. The findings highlight the pivotal role of the laser power density in the damage progression of SiC/Al composites. With increasing laser power density, the temperature within the SiC region increases, promoting the crystalline–amorphous transition of the SiC composite. Compared to traditional grinding methods, laser-assisted grinding exhibits superior efficacy in reducing subsurface damage depth and reducing the grinding forces acting on the abrasive in all directions. Furthermore, the laser power density substantially influences the deformation characteristics, stress distribution, and grinding force on the workpiece surface during laser-assisted grinding. Applying optimal laser power density can substantially decrease SiC atom extrusion toward the Al side, thereby minimizing material damage and enhancing processing efficiency.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417394"},"PeriodicalIF":2.8,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116865","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}

引用次数: 0

Novel insights into microwave–induced magnetoresistance oscillations in GaAs, AlN, and InN materials of Pöschl–Teller quantum wells: A study based on the quantum kinetic equation Pöschl-Teller量子阱中GaAs， AlN和InN材料中微波诱导磁阻振荡的新见解：基于量子动力学方程的研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-17 DOI: 10.1016/j.physb.2025.417355

Nguyen Cong Toan , Le Nguyen Dinh Khoi , Tran Ky Vi , Nguyen Viet Anh , Nguyen Dang Quang Huy , Duong Dai Phuong , Anh-Tuan Tran

{"title":"Novel insights into microwave–induced magnetoresistance oscillations in GaAs, AlN, and InN materials of Pöschl–Teller quantum wells: A study based on the quantum kinetic equation","authors":"Nguyen Cong Toan , Le Nguyen Dinh Khoi , Tran Ky Vi , Nguyen Viet Anh , Nguyen Dang Quang Huy , Duong Dai Phuong , Anh-Tuan Tran","doi":"10.1016/j.physb.2025.417355","DOIUrl":"10.1016/j.physb.2025.417355","url":null,"abstract":"<div><div>We present a theoretical study of microwave-induced magnetoresistance oscillations in Pöschl–Teller quantum wells for GaAs and group III-nitride materials (AlN and InN). Employing the quantum kinetic equation approach, we derive analytical expressions for magnetoresistance, explicitly accounting for electron–acoustic phonon interactions at low temperatures. The results reveal strong dependence of the oscillations on magnetic field, temperature, structural parameters, microwave intensity, and photon energy. In the absence of microwave, conventional Shubnikov–de Haas oscillations are recovered, whose amplitude decreases with increasing temperature, in good agreement with previous theoretical and experimental results. Under terahertz microwave fields, pronounced beat patterns emerge in GaAs and InN, while the effect is negligible in AlN. Cyclotron resonance appears in all materials, accompanied by subsidiary maxima at half-integer frequency ratios. Additionally, the oscillation amplitude increases significantly with higher microwave intensity. These findings offer insights into the interplay between microwaves and magnetotransport in semiconductor heterostructures and guide quantum device applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417355"},"PeriodicalIF":2.8,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089658","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}

引用次数: 0

Effect of temperature on the spin polarization of the π−electrons in silicene 温度对硅烯中π−电子自旋极化的影响

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-17 DOI: 10.1016/j.physb.2025.417354

S. Rastgoo, F. Parsaei

引用次数: 0

Impact of geometry on magnetic behavior in rectangular, square, diamond, and triangular graphene nanostructures: A Monte Carlo study 几何形状对矩形、方形、菱形和三角形石墨烯纳米结构磁性行为的影响：蒙特卡罗研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-17 DOI: 10.1016/j.physb.2025.417384

Doha Kabouchi , R. El Fdil , Z. Fadil , Chaitany Jayprakash Raorane , E. Salmani , B. Kabouchi , Fohad Mabood Husain

引用次数: 0

Structural, magnetic, and mechanical properties enhancement in Mn-Zn ferrites via controlled lithium ion doping 通过控制锂离子掺杂提高Mn-Zn铁氧体的结构、磁性和机械性能

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-16 DOI: 10.1016/j.physb.2025.417393

Naeimeh Torabi , Hamid Reza Savabieh , Ali Elahi

{"title":"Structural, magnetic, and mechanical properties enhancement in Mn-Zn ferrites via controlled lithium ion doping","authors":"Naeimeh Torabi , Hamid Reza Savabieh , Ali Elahi","doi":"10.1016/j.physb.2025.417393","DOIUrl":"10.1016/j.physb.2025.417393","url":null,"abstract":"<div><div>In this work, lithium-doped manganese-zinc (Mn-Zn) ferrites were synthesized using a conventional solid-state route to investigate the effects of lithium (Li<sup>+</sup>) incorporation on their structural, magnetic, and mechanical properties. The main objective was to develop phase-pure and mechanically robust magnetic ceramics suitable for high-frequency applications. Ferrite compositions with various Li<sup>+</sup> contents (x = 0, 0.03, 0.05, and 0.1) were sintered under controlled atmosphere to promote densification and phase purity. XRD and FTIR analyses confirmed spinel structure formation and the suppression of hematite as a secondary phase with increasing Li<sup>+</sup>. SEM results revealed enhanced microstructural uniformity, while mechanical tests showed a 28 % increase in flexural strength. Magnetic measurements indicated that saturation magnetization (Ms) increased from 60.8 to 78.4 emu/g with Li<sup>+</sup> addition. These results demonstrate that controlled lithium doping is an effective strategy for tailoring both the magnetic and mechanical performance of Mn-Zn ferrite ceramics.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417393"},"PeriodicalIF":2.8,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089736","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}

引用次数: 0

Transition temperature and thermodynamic properties of homogeneous weakly interacting Bose gas in self-consistent Popov approximation 自一致波波夫近似下均匀弱相互作用玻色气体的转变温度和热力学性质

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-05-16 DOI: 10.1016/j.physb.2025.417356

Nguyen Van Thu, Pham Duy Thanh, Lo Thi Thuy

引用次数: 0