First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure

First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure

The structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasi-harmonic Debye model. The volume of Mo2FeB2 decreases with the...

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Bibliographic Details
Main Authors:	Bin Wang, Benyuan Ma, Wei Song, Zhe Fu, Zhansheng Lu
Format:	Article
Language:	English
Published:	The Royal Society 2018-01-01
Series:	Royal Society Open Science
Subjects:	high pressure electronic properties magnetism elastic properties
Online Access:	https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.172247

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