Electronic structures and magnetic properties of Zn-doped colossal magnetoresistance materials Fe1-xZnxCr2S4

被引：1
作者：
Li, Q. F. [1 ,2 ]
Chen, L. F. [2 ]
Yin, J. G. [3 ]
机构：
[1] Nanjing Univ Informat Sci & Technol, Dept Phys, Nanjing 210044, Peoples R China
[2] Nanjing Normal Univ, Dept Phys, Nanjing 210097, Peoples R China
[3] Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Key Lab High Power Laser Mat, Shanghai 201800, Peoples R China
来源：
PHYSICS LETTERS A | 2010年 / 374卷 / 13-14期
基金：
中国国家自然科学基金;
关键词：
First principles; Doping effects; Electronic structure; Magnetic properties; INITIO MOLECULAR-DYNAMICS; DOUBLE-EXCHANGE; TRANSITION; SPECTRA; APPROXIMATION; CR;
D O I：
10.1016/j.physleta.2010.01.040
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic structures and magnetic properties of Fe1-xZnxCr2S4 (x = 0.0, 0.5, 0.75, 1.0) have been studied within the generalized gradient approximation (GGA) and GGA + U schemes. The calculated results reveal that with increasing Zn content the cell volume shrinks slightly; the system changes from ferrimagnetism to antiferromagnetism. The materials were found to be semiconductor in the compositional range of 0 <= x <= 0.5 and insulator in 0.75 <= x <= 1.0. Our calculations reveal that the semiconducting ground state for FeCr2S4 is both the Jahn-Teller effect and the Coulomb correlation effect. The calculated results for the magnetic phase transition are in a good agreement with experiments. (C) 2010 Elsevier B.V. All rights reserved.
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页码：1555 / 1559
页数：5
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