Ab-initio method to investigate perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li) for spintronics applications

被引：17

作者：

Balasubramanian, Sudharsan ^{[2
]}

Priyanka, D. Shobana ^{[1
]}

Srinivasan, M. ^{[1
]}

Ramasamy, P. ^{[1
]}

机构：

[1] SSN Coll Engn, SSN Res Ctr, Chennai 603110, Tamil Nadu, India

[2] Chennai Inst Technol, Ctr Nonlinear Syst, Chennai 600069, Tamil Nadu, India

来源：

SOLID STATE SCIENCES | 2022年 / 126卷

关键词：

DFT; FP-LAPW; Perovksites; Half-metal; Spintronic; HALF-METALLIC FERROMAGNETISM; THERMODYNAMIC PROPERTIES; THERMOELECTRIC PROPERTIES; ELECTRONIC-PROPERTIES; OPTICAL-PROPERTIES; SINGLE-CRYSTAL; PRESSURE; BEHAVIOR; CANDIDATE; ZN;

D O I：

10.1016/j.solidstatesciences.2022.106839

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this paper, we study the structural, electronic, magnetic and thermodynamic properties of perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li). We have implemented full potential linearized augumented plane wave method based on density functional theory (DFT). We employed both GGA and TB-mBJ XC potentials and the results are compared. We find that all the perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li) are stable in ferromagnetic phase and half-metallic in nature, so that it can be used in spintronic applications. The thermodynamic property was also investigated which is based on quasi-harmonic approximation.& nbsp;

引用

页数：10

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