First-principles calculations to investigate physical properties of oxide perovskites LaBO3 (BMn, Fe) for thermo-spintronic devices

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Physics and Chemistry of Solids Pub Date : 2024-10-16 DOI:10.1016/j.jpcs.2024.112362
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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.
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通过第一性原理计算研究用于热自旋电子器件的氧化物包晶 LaBO3 (BMn, Fe) 的物理性质
利用密度泛函理论的第一性原理计算,对氧化包晶 LaBO3 进行了广泛研究。应用各种交换相关函数研究了它的一些物理特性。通过对铁磁相和非磁性相的能量优化,验证了该化合物的稳定性,发现铁磁相的能量稳定性更高。利用优化的晶格参数,我们探索了各种电子、机械、磁性和热力学性质。根据 GGA + U 近似,LaMnO3 和 LaFeO3 分别表现出半金属和半导体特性。我们计算了弹性常数、弹性模量(Y、B 和 G)和维氏硬度(Hv)数,以评估这两种化合物的机械特性。通过分析考奇压力、泊松比和普氏比,我们的模拟证实了材料的韧性。此外,我们还使用准谐波德拜模型计算了热力学参数,包括热膨胀率、比热容和德拜温度。研究结果表明,这些材料适用于热自旋电子器件。
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
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.
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