Authors
Burak Himmetoglu, Vamshi M Katukuri, Matteo Cococcioni
Publication date
2012/4/5
Journal
Journal of Physics: Condensed Matter
Volume
24
Issue
18
Pages
185501
Publisher
IOP Publishing
Description
In this work, we perform first-principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni 2 MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite (tetragonal) phases depends critically on the magnetic interactions between Mn atoms. While standard approximate DFT functionals stabilize the latter phase, a more accurate treatment of electronic localization and magnetism, obtained with DFT+U, suppresses the non-modulated tetragonal structure for the stoichiometric compound, in better agreement with experiments. We show that the Anderson impurity model, with Mn atoms treated as magnetic impurities, can explain this observation and that the fine balance between super-exchange RKKY type interactions mediated by Ni d and Ga p orbitals determines the equilibrium structure of the crystal. The Anderson model is also …
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