Title of article
Ferrimagnetic and semiconducting CaCu3Fe2Sb2O12 by first principles
Author/Authors
Xiang، نويسنده , , Hongping and Wang، نويسنده , , Jinping and Meng، نويسنده , , Jian and Wu، نويسنده , , Zhijian، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
3
From page
307
To page
309
Abstract
CaCu3Fe2Sb2O12 is mechanically stable, thermodynamically stable at pressures above 18 GPa. Both GGA and GGA + U methods predict that it is a ferrimagnetic semiconductor with Fe3+ in high spin state (S = 5/2). The coupling of Fe–Cu is antiferromagnetic, while that of Cu–Cu is ferromagnetic. The calculated total spin moment is 6.17 μB.
Keywords
CaCu3Fe2Sb2O12 , first principles , Electronic and magnetic properties
Journal title
Computational Materials Science
Serial Year
2009
Journal title
Computational Materials Science
Record number
1686486
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