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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