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Fundamental Journal of Modern Physics

ISSN: 2249-9768
Volume 5, Issue 1, 2013, Pages 1-18

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Electronic structure and magnetic properties of BaMn2Bi2: ab initio studies
Author(s): L. Hua
Pages: 13-18
 
Abstract
We have investigated the magnetic properties and electronic structure of BaMn2Bi2 using density functional theory within the generalized gradient approximation (GGA)+U schemes. We have shown that the ground state magnetic structure of BaMn2Bi2 is G-type antiferromagnetic. We have suggested that the coupling of Mn 3d with Bi6p is the source of the G-type antiferromagnetic order.



Keywords and phrases

(GGA)+U electronic structure, G-type antiferromagnetic, density of states.

 

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