Evolution of ferromagnetic stability with the occupation of p-d hybrid orbitals in Li(ZnV)As system

被引：0
|
作者：
Wang, M. F. [1 ]
Cui, Y. [1 ]
Tao, H. L. [1 ]
Liu, S. M. [1 ]
He, M. [2 ]
Song, B. [3 ]
Jian, J. K. [4 ]
Zhang, Z. H. [1 ]
Xue, D. [1 ]
机构：
[1] Dalian Jiaotong Univ, Sch Mat Sci & Engn, Dalian 116028, Peoples R China
[2] Dalian Minzu Univ, Sch Phys & Mat Engn, Dalian 116600, Peoples R China
[3] Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Harbin 150080, Peoples R China
[4] Guangdong Univ Technol, Sch Phys & Optoelect Engn, Guangzhou 510006, Guangdong, Peoples R China
来源：
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS | 2021年 / 271卷
基金：
中国国家自然科学基金;
关键词：
First-principles calculations; Electronic structure; Ferromagnetic stability; Hole carriers; Li(ZnV)As; MAGNETIC-PROPERTIES; DESIGN; CR;
D O I：
10.1016/j.mseb.2021.115256
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculations were performed to study the electronic structure and magnetic properties of Li(ZnV) As, as well as the effect of Li vacancy defects. The results showed that the ground state of Li(ZnV)As system was short-range ferromagnetic stable. The Li vacancy defects provided hole carriers but weakened the stability of the system. With the increase of Li vacancy concentration, the amount of electrons occupied in V-3d orbitals decreased gradually. As a result, the atomic magnetic moment of V reduced, and the ferromagnetic stability of Li (ZnV)As system was impaired. Electron occupation in p-d hybrid orbitals had a remarkable impact on magnetic properties of Li(ZnV)As.
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页数：5
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