Magnetic and Electronic Properties of Double Perovskite Ba2SmNbO6 without Octahedral Tilting by First Principle Calculations

作     者：Abdelkader Khouidmi Hadj Baltache Ali Zaoui 

作者机构：Faculty of Exact Sciences Djillali Liabes University Sidi Bel-Abbes 22000 Algeria Faculty of Sciences and Technology Mustapha Stambouli University Mascara 29000 Algeria 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2017年第34卷第7期

页      面：168-172页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

主　　题：Ba Magnetic and Electronic Properties of Double Perovskite Ba2SmNbO6 without Octahedral Tilting by First Principle Calculations GGA 

摘      要：The structural, magnetic and electronic properties of the double perovskite Ba2SmNbO6 （for the simple cubic structure where no octahedral tilting exists anymore） are studied using the density functional theory within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction. The total energy, the spin magnetic moment, the band structure and the density of states are calculated. The optimization of the lattice constants is 8.5173 A, which is in good agreement with the experimental value 8.5180 A. The calculations reveal that Ba2SmNbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 5.00μB/f.u. which comes mostly from the Sin3＋ ion only. By analysis of the band structure, the compound exhibits the direct band gap material and half-metallic ferromagnetic nature with 100% spin-up polarization, which implies potential applications of this new lanthanide compound in magneto-electronic and spintronic devices.