Van On Vo, Guerrero-Sanchez J, Ponce-Pérez R, Rivas-Silva J F, Cocoletzi Gregorio H, Hoat D M
Group of Computational Physics and Simulation of Advanced Materials, Institute of Applied Technology, Thu Dau Mot University, Binh Duong Province, Vietnam.
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Apartado Postal 14, Ensenada, Baja California, Código Postal 22800, Mexico.
Phys Chem Chem Phys. 2022 Jan 26;24(4):2209-2218. doi: 10.1039/d1cp05086a.
Exploration of new half-metallic materials for spintronic applications has drawn great attention from researchers. In this work, we investigate the structural, electronic, and magnetic properties of the NaMgO perovskite in the bulk and (001) surface conformations. The results show the half-metallic nature of bulk NaMgO generated by insulator spin-up channels with a large band gap of 6.08 eV and metallic spin-down channels. A total magnetic moment of 3 () is obtained, which is produced mainly by O atoms with a local magnetic moment of 0.94 (). Once the bulk is cleaved along the (001) direction, atomic relaxation takes place to reach an equilibrium, where all constituent atoms exhibit an inward movement. Interestingly, the half-metallicity is retained from the bulk to the (001) surface conformation. The effects of slab termination and thickness on the surface energy, stability, band edges, spin-up energy gaps, and magnetic anisotropy will be also analyzed in detail. The results presented herein introduce the NaMgO perovskite as a promising half-metallic material to generate spin current in spintronic devices.
探索用于自旋电子学应用的新型半金属材料已引起研究人员的极大关注。在这项工作中，我们研究了体相和（001）表面构型的NaMgO钙钛矿的结构、电子和磁性特性。结果表明，体相NaMgO具有半金属性质，由具有6.08 eV大带隙的绝缘体自旋向上通道和金属自旋向下通道产生。获得了3（）的总磁矩，这主要由局部磁矩为0.94（）的O原子产生。一旦体相沿（001）方向解理，原子弛豫就会发生以达到平衡，此时所有组成原子都表现出向内移动。有趣的是，从体相到（001）表面构型都保留了半金属性。还将详细分析平板终止和厚度对表面能、稳定性、带边、自旋向上能隙和磁各向异性的影响。本文给出的结果表明，NaMgO钙钛矿是一种有前途的半金属材料，可用于在自旋电子器件中产生自旋电流。
