Peculiarities of phonons in Ni-Mn-Ga alloys: Ab initio studies

•The influence of disorder on the phonon spectrum of Ni-Mn-Ga alloys is studied.•The excess of Ni in Ni2+xMn1-xGa alloys causes the optical phonon to soften.•The hardening of the soft TA2 phonon is correlated with the level of disorder. This work presents a theoretical investigation of the Heusler c...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2019-01, Vol.470, p.73-76
Main Authors: Buchelnikov, Vasiliy D., Miroshkina, Olga N., Zagrebin, Mikhail A., Sokolovskiy, Vladimir V., Pyles, Christopher K., Zayak, Alexey T.
Format: Article
Language:English
Subjects:
Ab initio methods
Atoms & subatomic particles
Chemical compounds
Computational mathematics
Heusler alloys
Intermetallic compounds
Manganese
Nickel base alloys
Phonons
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Summary:•The influence of disorder on the phonon spectrum of Ni-Mn-Ga alloys is studied.•The excess of Ni in Ni2+xMn1-xGa alloys causes the optical phonon to soften.•The hardening of the soft TA2 phonon is correlated with the level of disorder. This work presents a theoretical investigation of the Heusler compound Ni2MnGa with PHONON and VASP software. In particular, in the focus of this study is the role of the atomic disorder in the phonon instabilities that are characteristic for some Heusler alloys.
ISSN:0304-8853
1873-4766
DOI:10.1016/j.jmmm.2017.10.101