First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

被引：7

作者：

Liu, R. X. ^{[1
]}

Wang, X. C. ^{[1
]}

Chen, G. F. ^{[2
]}

Yang, B. H. ^{[1
]}

机构：

[1] Tianjin Univ Technol, Sch Elect Informat Engn, Tianjin Key Lab Film Elect & Communicate Devices, Tianjin 300191, Peoples R China

[2] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2016年 / 77卷

基金：

中国国家自然科学基金;

关键词：

Oxide semiconductors; Electronic structure; Magnetism; AUGMENTED-WAVE METHOD; WURTZITE COO; CLUSTERS; NANOPARTICLES;

D O I：

10.1016/j.physe.2015.11.022

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We have studied the electronic structure and magnetism of the single transitional metal element X=Sc, V, Cr, Mn, Fe, Ni, Cu-doped CoO systems by first-principles calculations. At X=Sc, Cr, Cu, the binding energy of the doped systems is lower than pure CoO, suggesting that these systems are energetically stable. In the Sc, V, Cr, Mn, Fe, Ni, Cu-doped 2 x 2 x 2 CoO supercells, the total magnetic moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30 and 1.96 mu(B), respectively. At X=Cr and Fe, the doped CoO systems are half-metallic with a high spin polarization. The large magnetic moment and high spin polarization in the Cr and Fe-doped CoO are important for the design of the spintronic devices. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：149 / 155

页数：7

共 32 条

[1] Synthesis, characterization, and self-assembly of pencil-shaped CoO nanorods [J].