Electronic and magnetic properties of 3d transition-metal selenides from first principles

被引：23
|
作者：
Ding, Yi
Wang, Yanli
Ni, Jun [1 ]
机构：
[1] Tsinghua Univ, Minist Educ, Dept Phys, Beijing 100084, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 13-14期
基金：
美国国家科学基金会;
关键词：
Selenide; Doping effect; Magnetism;
D O I：
10.1016/j.ssc.2009.01.015
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We have studied the electronic and magnetic properties of the PbO-type 3d transition-metal selenides (TMSes) by first principles calculations. We find that TiSe and VSe have ionic type bonds and the other TM-Se bonds are the mixed metallic-ionic-covalent type similar to the Fe-As bonds in the iron-based superconductors. FeSe has the shortest TM-Se bond and unique stripe antiferromagnetic ground state. CrSe and MnSe have a ferromagnetic ground state, while the other TMSes have a nonmagnetic ground state. Both nonmagnetic Co dopants and magnetic Mn dopants in FeSe compress the stripe antiferromagnetic state, while the magnetic trends are different as the doping concentration increases. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码：505 / 509
页数：5
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