Lattice Parameters, Electronic, and Magnetic Properties of Cubic Perovskite Oxides ARuO3 (A=Sr, Rb): A First-Principles Study

被引：1

作者：

Younsi, Ahmed Memdouh ^{[1
,2
]}

Gacem, Lakhdar ^{[2
]}

Soltani, Mohamed Toufik ^{[1
]}

机构：

[1] Univ Biskra, Lab Phys Photon & Multifunct Nanomat, BP 145, Rp 07000, Biskra, Algeria

[2] Univ Ziane Achour Djelfa, Mat Sci & Informat Lab, POB 3117, Djelfa 17000, Algeria

来源：

REVUE DES COMPOSITES ET DES MATERIAUX AVANCES-JOURNAL OF COMPOSITE AND ADVANCED MATERIALS | 2021年 / 31卷 / 06期

关键词：

ab initio calculations; density-functional theory; cubic perovskites; ferromagnetic ground state; RbRuO3; GENERALIZED GRADIENT APPROXIMATION; CRYSTAL-STRUCTURES; PHASE;

D O I：

10.18280/rcma.310604

中图分类号：

TB33 [复合材料];

学科分类号：

摘要：

Trioxides of rubidium, strontium, and ruthenium belong to the family of alkali and alkaline earth ruthenates. SrRuO3 crystallizes in various symmetry classes-orthorhombic, tetragonal, or cubic-whereas RbRuO3 is perovskite (cubic) structured and crystallizes only in the cubic space group Pm (3) over bar m(No. 221). In this study, we investigated the structural stability as well as the electronic and magnetic properties of two cubic perovskites SrRuO3 and RbRuO3. We established the corresponding lattice parameters, magnetic moments, density of states (DOS), and band structures using ab-initio density-functional theory (DFT). Both compounds exhibited a metallic ferromagnetic ground state with lattice parameter values between 3.83 and 3.96 angstrom; RbRuO3 had magnetic moments between 0.29 and 0.34 mu(B) whereas SrRuO3 had magnetic moments between 1.33 and 1.66 mu(B). This study paves way for further RbRuO3 research.

引用

页码：335 / 340

页数：6

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