Open AccessLattice Parameters, Electronic, and Magnetic Properties of Cubic Perovskite Oxides ARuO3 (A=Sr, Rb): A First‑Principles Study
Author(s) -
Ahmed Memdouh Younsi,
Lakhdar Gacem,
Mohamed Toufik Soltani
Publication year - 2021
Publication title -
revue des composites et des matériaux avancés
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.153
H-Index - 5
eISSN - 1958-5799
pISSN - 1169-7954
DOI - 10.18280/rcma.310604
Subject(s) - orthorhombic crystal system , magnetic moment , tetragonal crystal system , density functional theory , condensed matter physics , cubic crystal system , materials science , density of states , ferromagnetism , strontium , electronic band structure , ab initio quantum chemistry methods , rubidium , perovskite (structure) , crystal structure , paramagnetism , electronic structure , crystallography , chemistry , computational chemistry , physics , organic chemistry , potassium , molecule , metallurgy
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 Pm3¯¯¯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 Å; RbRuO3 had magnetic moments between 0.29 and 0.34 µBwhereas SrRuO3 had magnetic moments between 1.33 and 1.66 µB. This study paves way for further RbRuO3 research.