Evincing Structural, Electronic, and Magnetic Attributes of LaFe0.5A0.5O3 (A = Co, Cr, and Ti): DFT‐GGA Recapitulation,Crystal Research and Technology

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Evincing Structural, Electronic, and Magnetic Attributes of LaFe0.5A0.5O3 (A = Co, Cr, and Ti): DFT‐GGA Recapitulation
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2020-09-25 , DOI: 10.1002/crat.202000135
Saad Tariq ₁ , A. A. Mubarak ₂ , Asif Mahmood ₃ , Shahid Mahmood Ramay ₄

Affiliation

In this article, density functional theory studies are being performed on LaFe_0.5A_0.5O₃ (A = Co, Cr, and Ti) (LFAO). The structural stability of LFAO is inspected using ground state optimization, and enthalpy of formation. The results unveil that LFAO is a ferromagnetic half metallic compound. The calculated magnetic moments, Curie temperature, and electronic band gap are found to change with substitution atoms. All these attributes are explained in detail using DOS and Fermi surface analysis. The results match well with the available literature. The Seebeck coefficient, electrical and thermal conductivity with respect to a time constant are computed using BoltzTrap code. The present dopant compounds show p‐type character with a hole charge carrier. It is expected that studied compounds can be useful for novel spintronic and thermoelectric applications.

中文翻译：

证明LaFe0.5A0.5O3（A = Co，Cr和Ti）的结构，电子和磁性属性：DFT-GGA概括

在本文中，对LaFe _0.5A _0.5 O ₃（A= Co，Cr和Ti）（LFAO）。LFAO的结构稳定性通过基态优化和地层焓来检查。结果表明，LFAO是一种铁磁半金属化合物。发现计算的磁矩，居里温度和电子带隙随取代原子而变化。使用DOS和Fermi表面分析对所有这些属性进行了详细说明。结果与现有文献非常吻合。使用BoltzTrap代码计算塞贝克系数，相对于时间常数的电导率和导热率。本发明的掺杂剂化合物具有空穴载流子的p型特征。预期研究的化合物可用于新型自旋电子学和热电学应用。

更新日期：2020-09-25

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