The Influence of Exchange-Correlation Functionals on the Ground State Properties of Ni2Mn(Ga,Sn) and Fe2(Ni,V)(Ga,Al) Heusler Alloys
Olga N. Miroshkina, Mikhail A. Zagrebin, Oksana O. Pavlukhina, Vladimir V. Sokolovskiy, Vasiliy D. Buchelnikov
Abstract. In this paper, the comparison of generalized-gradient and meta-generalized-gradient approximations was conducted by the example of Ni2Mn(Ga,Sn) and Fe2(Ni,V)(Ga,Al) full Heusler alloys. The analysis of structural, electronic, and magnetic properties of these alloys showed the results obtained with two mentioned above functionals are differ from each other. The results of well-tested generalized-gradient are in a good agreement with the experimental data. Thus, the research reveals that meta-generalized-gradient approximation is needed in follow-up revision.
Ab Initio Calculations, Heusler Alloys, Exchange-Correlation Functionals
Published online 11/15/2018, 5 pages
Copyright © 2018 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Olga N. Miroshkina, Mikhail A. Zagrebin, Oksana O. Pavlukhina, Vladimir V. Sokolovskiy, Vasiliy D. Buchelnikov, ‘The Influence of Exchange-Correlation Functionals on the Ground State Properties of Ni2Mn(Ga,Sn) and Fe2(Ni,V)(Ga,Al) Heusler Alloys’, Materials Research Proceedings, Vol. 9, pp 104-108, 2018
The article was published as article 19 of the book Shape Memory Alloys
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