Density-functional theory study on ferromagnetism in N:ZnS

被引：19

作者：

Zhang, Chang-wen ^{[1
]}

Yan, Shi-shen ^{[2
]}

Wang, Pei-ji ^{[1
]}

Zhang, Zhong ^{[1
]}

机构：

[1] Univ Jinan, Sch Sci, Jinan 250022, Shandong, Peoples R China

[2] Shandong Univ, State Key Lab Crystal Mat, Sch Phys, Jinan 250100, Shandong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 496卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2010.06.069

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structures and magnetism of N-doped ZnS are investigated using the full-potential linearized augmented plane-wave (FLAPW) method. We find that an isolated N atom produces a total magnetic moment of 1.0 mu(B) and introduces spin-polarized 2p states in the band gap. Several doping configurations studied suggest the existence of ferromagnetic coupling between N atoms. The long-range ferromagnetic order in N:ZnS system is mainly driven by N-Zn-S-Zn-N coupling chain through the strong p-p interactions between N and host S atoms. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：46 / 49

页数：4

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