Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations

Meng Xia Wang; Hua Long Tao; Juan Cai; Yu Xin Wang; Ming He; Bo Song; Tian Bo Yang; Zhi Hua Zhang

doi:10.1016/j.jallcom.2017.11.171

Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations

Meng Xia Wang
, Hua Long Tao
, Juan Cai
, Yu Xin Wang
, Ming He
, Bo Song
, Tian Bo Yang
, Zhi Hua Zhang^*

^*Corresponding author for this work

School of Astronautics

Dalian Jiaotong University
Liaoning Normal University

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

The electronic structures and magnetic properties for Cr doped LiZnP system are studied by first principles calculations. The results indicate that Cr doped LiZnP structures with Cr concentration 6.25 at.% favors spin polarized ground states and the system should be magnetic. The magnetic coupling results show that the system exists in the ferromagnetic (FM) stable state and the FM interactions in the Cr-Cr pair can be attributed to the p-d exchange interactions as Cr↑-P↓-Cr↑. V_Li act as donor in Li(Zn,Cr)P host, which increasing the carrier concentration and thus lead to the FM state more stable. V_Zn has less influence on FM stability, and V_P weakens FM stability of the system.

Original language	English
Pages (from-to)	355-358
Number of pages	4
Journal	Journal of Alloys and Compounds
Volume	735
DOIs	https://doi.org/10.1016/j.jallcom.2017.11.171
State	Published - 25 Feb 2018

Keywords

First-principles calculations
LiZnP
Magnetic properties

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10.1016/j.jallcom.2017.11.171

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@article{15d3a69e1ec047bfa9e6a1f08adca958,

title = "Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations",

abstract = "The electronic structures and magnetic properties for Cr doped LiZnP system are studied by first principles calculations. The results indicate that Cr doped LiZnP structures with Cr concentration 6.25 at.\% favors spin polarized ground states and the system should be magnetic. The magnetic coupling results show that the system exists in the ferromagnetic (FM) stable state and the FM interactions in the Cr-Cr pair can be attributed to the p-d exchange interactions as Cr↑-P↓-Cr↑. VLi act as donor in Li(Zn,Cr)P host, which increasing the carrier concentration and thus lead to the FM state more stable. VZn has less influence on FM stability, and VP weakens FM stability of the system.",

keywords = "First-principles calculations, LiZnP, Magnetic properties",

author = "Wang, \{Meng Xia\} and Tao, \{Hua Long\} and Juan Cai and Wang, \{Yu Xin\} and Ming He and Bo Song and Yang, \{Tian Bo\} and Zhang, \{Zhi Hua\}",

note = "Publisher Copyright: {\textcopyright} 2017",

year = "2018",

month = feb,

day = "25",

doi = "10.1016/j.jallcom.2017.11.171",

language = "英语",

volume = "735",

pages = "355--358",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations

AU - Wang, Meng Xia

AU - Tao, Hua Long

AU - Cai, Juan

AU - Wang, Yu Xin

AU - He, Ming

AU - Song, Bo

AU - Yang, Tian Bo

AU - Zhang, Zhi Hua

PY - 2018/2/25

Y1 - 2018/2/25

N2 - The electronic structures and magnetic properties for Cr doped LiZnP system are studied by first principles calculations. The results indicate that Cr doped LiZnP structures with Cr concentration 6.25 at.% favors spin polarized ground states and the system should be magnetic. The magnetic coupling results show that the system exists in the ferromagnetic (FM) stable state and the FM interactions in the Cr-Cr pair can be attributed to the p-d exchange interactions as Cr↑-P↓-Cr↑. VLi act as donor in Li(Zn,Cr)P host, which increasing the carrier concentration and thus lead to the FM state more stable. VZn has less influence on FM stability, and VP weakens FM stability of the system.

AB - The electronic structures and magnetic properties for Cr doped LiZnP system are studied by first principles calculations. The results indicate that Cr doped LiZnP structures with Cr concentration 6.25 at.% favors spin polarized ground states and the system should be magnetic. The magnetic coupling results show that the system exists in the ferromagnetic (FM) stable state and the FM interactions in the Cr-Cr pair can be attributed to the p-d exchange interactions as Cr↑-P↓-Cr↑. VLi act as donor in Li(Zn,Cr)P host, which increasing the carrier concentration and thus lead to the FM state more stable. VZn has less influence on FM stability, and VP weakens FM stability of the system.

KW - First-principles calculations

KW - LiZnP

KW - Magnetic properties

UR - https://www.scopus.com/pages/publications/85034085101

U2 - 10.1016/j.jallcom.2017.11.171

DO - 10.1016/j.jallcom.2017.11.171

M3 - 文章

AN - SCOPUS:85034085101

SN - 0925-8388

VL - 735

SP - 355

EP - 358

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -

Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations

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Keywords

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