MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Electronic and Magnetic Properties of Mn2Sb1−xAsx (x = 0,0.5,1)
Takatoshi KakimotoJunya GotoShinpei FujiiKeiichi KoyamaShoji Ishida
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2014 Volume 55 Issue 12 Pages 1878-1884

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Abstract

The electronic and magnetic properties of Mn2Sb1−xAsx (where x = 0,0.5,1) are investigated from first-principles total-energy calculations. The predicted magnetic ground states (ferrimagnetism for x = 0 and antiferromagnetism for x = 1) are in agreement with experimental observations; however, this is not the case for x = 0.5. Here, it is found that the artificial change of the surrounding atoms of Mn stabilizes the antiferromagnetism. A similar change stabilizes ferrimagnetism (antiferromagnetism) for x = 1 (x = 0). These results indicate that the environment around the Mn atoms plays a very important role in the stabilization of antiferromagnetism in the Mn2Sb1−xAsx system. In addition, an analysis of the sign of an effective exchange interaction as a function of the distance between the Mn atoms is performed.

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© 2014 The Japan Institute of Metals and Materials
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