Insight into structural, elastic, optoelectronic, magnetic, and thermoelectric properties of the double perovskite compound Pb2FeTaO6: First principle study

被引：13

作者：

Bekhti Siad, Amaria ^{[1
]}

Baira, Melouka ^{[2
]}

Zohra Dahou, Fatima ^{[3
]}

Bettir, Kaddour ^{[2
]}

El Amine Monir, Mohammed ^{[3
]}

机构：

[1] Mustapha Stambouli Univ Mascara, Lab Mat Applicat & Environm LMAE, Fac Sci & Technol, BP 305, Mascara 29000, Algeria

[2] Univ Mustapha Stambouli, Lab Phys Quant Matiere & Modelisat Math LPQ3, Mascara 29000, Algeria

[3] Mustapha Stambouli Univ Mascara, Fac Exact Sci, BP 305, Mascara 29000, Algeria

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2021年 / 302卷

关键词：

Perovskite material; DFT calculations; Magnetic properties; TB-mBJ; GGA plus U; SINGLE-CRYSTALS; BAND-STRUCTURE; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; TRANSITION; MAGNETORESISTANCE; 1ST-PRINCIPLES; STABILITY;

D O I：

10.1016/j.jssc.2021.122362

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structural, elastic, electronic, magnetic, optical and thermoelectric properties of cubic double perovskite Pb2FeTaO6 have been investigated using self-consistent ab-initio calculation through full-potential linearized augmented plane wave (FP-LAPW) method within the frame work of the spin-polarized density functional theory (DFT), considering generalized gradient approximation (GGA) described by Perdew-Burke-Ernzerhof (PBE), GGA + U and mBJ-GGA. The obtained results show the anisotropic nature of Pb2FeTaO6, which is also stable in the ferromagnetic state; the electronic properties show a half-metallic behavior using GGA and GGA + U and a semiconducting one with TB-mBJ, magnetic moments, optical results and thermoelectric efficiency are also discussed in this study. All the results ensure the efficiency of this compound in optoelectronic devices.

引用

页数：9

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