Theoretical prediction of structural stability, elastic and magnetic properties for Mn2NiGa alloy
Keyword(s):
The Past
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The parent phase structure of Mn2NiGa has always been controversial in the past decade. The ground state energy of the conventional cubic structure is higher than that of the Hg2CuTi structure, while the widely accepted Hg2CuTi structure for the parent phase does not satisfy with the mechanical stability criteria. In this work, a new configuration was found by the first-principles calculations. Its total energy is lower than that of the Hg2CuTi structure. Moreover, the elastic constants of this new structure can satisfy the criteria of mechanical stability. This suggests that the newly proposed structure is more likely than Hg2CuTi-type for the parent phase of the Mn2NiGa alloys.
2013 ◽
Vol 27
(15)
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pp. 1362007
2016 ◽
Vol 71
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pp. 517-524
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2019 ◽
Vol 33
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pp. 1950227
1993 ◽
Vol 5
(30)
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pp. 5343-5352
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2014 ◽
Vol 378
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pp. 2644-2650
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2014 ◽
Vol 1015
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pp. 377-380
2010 ◽
Vol 4
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pp. 236-238
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