Journal
PHYSICAL REVIEW B
Volume 84, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.024206
Keywords
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Funding
- Swedish Research Council
- Swedish Steel Producers' Association
- Carl Tryggers Foundation
- Goran Gustafsson Foundation
- Hungarian Scientific Research Fund [OTKA 84078]
- MoST of China [2011CB606404]
- NSFC [50871114]
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The site preference and elastic properties of Fe-, Co-, and Cu-doped Ni2MnGa alloys are investigated by using the first-principles exact muffin-tin orbital method in combination with coherent-potential approximation. It is shown that Fe atom prefers to occupy the Mn and Ni sublattices even in Ga-deficient alloys; Co has strong tendency to occupy the Ni sublattice in all types of alloys; Cu atoms always occupy the sublattice of the host elements in deficiency. For most of the alloys with stable site occupations, both the electron density n and the shear modulus C' can be considered as predictors of the composition dependence of the martensitic transition temperature T-M of the alloys. The physics underlying the composition-dependent C' are discussed based on the calculated density of states.
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