{"title":"First-principles calculations to investigate physical properties of oxide perovskites LaBO3 (BMn, Fe) for thermo-spintronic devices","authors":"","doi":"10.1016/j.jpcs.2024.112362","DOIUrl":null,"url":null,"abstract":"<div><div>Oxide perovskite LaBO<sub>3</sub> was extensively examined using first principles computations with density functional theory. Various exchange-correlation functionals were applied to investigate several of its physical properties. The compound's stability was validated through energy optimization in both ferromagnetic and non-magnetic phases, revealing that the ferromagnetic phase is more energetically stable. With the optimized lattice parameter, we explored various electronic, mechanical, magnetic, and thermodynamic properties. According to the GGA + U approximation, LaMnO<sub>3</sub> and LaFeO<sub>3</sub> exhibit half-metallic and semiconductor characteristics, respectively. The elastic constants, along with the elastic moduli (<em>Y</em>, <em>B</em>, and <em>G</em>) and Vickers hardness (<em>Hv</em>) number, were calculated to assess the mechanical properties of both compounds. Our simulation confirmed the ductile nature of the material by analyzing the Cauchy pressure, Poisson's ratio, and Pugh ratio. Additionally, thermodynamic parameters, including thermal expansion, specific heat capacity, and Debye temperature, were computed using the quasi-harmonic Debye model. The study's findings suggest that these materials are suitable for thermo-spintronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022369724004979","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Oxide perovskite LaBO3 was extensively examined using first principles computations with density functional theory. Various exchange-correlation functionals were applied to investigate several of its physical properties. The compound's stability was validated through energy optimization in both ferromagnetic and non-magnetic phases, revealing that the ferromagnetic phase is more energetically stable. With the optimized lattice parameter, we explored various electronic, mechanical, magnetic, and thermodynamic properties. According to the GGA + U approximation, LaMnO3 and LaFeO3 exhibit half-metallic and semiconductor characteristics, respectively. The elastic constants, along with the elastic moduli (Y, B, and G) and Vickers hardness (Hv) number, were calculated to assess the mechanical properties of both compounds. Our simulation confirmed the ductile nature of the material by analyzing the Cauchy pressure, Poisson's ratio, and Pugh ratio. Additionally, thermodynamic parameters, including thermal expansion, specific heat capacity, and Debye temperature, were computed using the quasi-harmonic Debye model. The study's findings suggest that these materials are suitable for thermo-spintronic devices.
期刊介绍:
The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems.
Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal:
Low-dimensional systems
Exotic states of quantum electron matter including topological phases
Energy conversion and storage
Interfaces, nanoparticles and catalysts.