A1 Journal article (refereed), original research

Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds


Open Access publication

Publication Details
Authors: Barbiellini Bernardo, Pulkkinen Aki, Nokelainen Johannes, Buchelnikov Vasiliy, Sokolovskiy Vladimir, Miroshkina Olga N., Zagrebin Mikhail, Pussi Katariina, Lähderanta Erkki, Granovsky Alexander
Publication year: 2019
Language: English
Related Journal or Series Information: MRS advances
Journal acronym: Materials Research Society advances
Volume number: 4
Issue number: 8
Start page: 441
End page: 446
Number of pages: 6
eISSN: 2059-8521
JUFO-Level of this publication: 0
Open Access: Open Access publication
Location of the parallel saved publication: http://urn.fi/URN:NBN:fi-fe2019040110642

Abstract








We present density functional theory calculations to study the interplay between magnetic and
structural properties in Ni-Co-Mn-Sn. The relative stability of austenite (cubic) and
martensite (tetragonal) phases depends critically on the magnetic interactions between Mn
atoms. While the standard generalized gradient approximation (GGA) stabilizes the latter
phase, correlation effects beyond GGA tend to suppress this effect. Mn atoms treated as
magnetic impurities can explain our results, where a delicate balance between magnetic
interactions mediated by Ni d and Sn p orbitals determines the equilibrium structure of the
crystal. Finally, we discuss the role of Co doping in stabilizing ferromagnetic austenite
phases.






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Last updated on 2020-20-03 at 10:03