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

IF 1 Q4 MATERIALS SCIENCE, COMPOSITES
Ahmed Memdouh Younsi, L. Gacem, M. T. Soltani
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引用次数: 0

Abstract

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.
立方钙钛矿氧化物ARuO3 (A=Sr, Rb)的晶格参数、电子和磁性能:第一性原理研究
铷、锶和钌的三氧化物属于碱金属和碱土金属钌族。SrRuO3以各种对称类别结晶——正交、四方或立方——而RbRuO3是钙钛矿(立方)结构,仅在立方空间群Pm3’’m中结晶(编号221)。在本研究中,我们研究了两种立方钙钛矿SrRuO3和RbRuO3的结构稳定性以及电子和磁性能。我们使用从头算密度泛函理论(DFT)建立了相应的晶格参数、磁矩、态密度(DOS)和能带结构。两种化合物都表现出金属铁磁基态,晶格参数值在3.83和3.96Å之间;RbRuO3的磁矩在0.29和0.34µB之间,而SrRuO3的磁矩在1.33和1.66µB之间。这项研究为进一步研究RbRuO3铺平了道路。
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来源期刊
CiteScore
1.90
自引率
25.00%
发文量
32
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