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Effect of Li interstitials on magnetic properties of V-doped LiZnAs

Manfu Wang

School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

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Hualong Tao

School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

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Yao Liang

School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

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Yan Cui

School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

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Shimin Liu

School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

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Zhihua Zhang

School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

E-mail Address: zhzhang@djtu.edu.cn

Corresponding author.

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Ming He

School of Physics and Materials Engineering, Dalian Minzu University, Dalian 116600, China

E-mail Address: heming-good@163.com

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, and

Bo Song

Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China

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https://doi.org/10.1142/S0217984920501602Cited by:0 (Source: Crossref)

Abstract

First-principle calculations were performed to study electronic structures and magnetic properties of V-doped LiZnAs, as well as the effect of Li interstitial. The results showed that the magnetism origin of V-doped LiZnAs could be explained by $p$ – $d$ hybridization and the ferromagnetic (FM) state of the system was the ground state. The introduction of Li interstitials increased the distance between V and As atoms, which impaired the hybridization of V- $3 d$ and As- $4 p$ . As a result, the magnetic moment of V atom increased but the stability of FM coupling between V impurities was weakened.

Keywords:

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