Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds
Barbiellini, Bernardo; Pulkkinen, Aki; Nokelainen, Johannes; Buchelnikov, Vasiliy; Sokolovskiy, Vladimir; Miroshkina, Olga N.; Zagrebin, Mikhail; Pussi, Katariina; Lähderanta, Erkki; Granovsky, Alexander (2019-02-19)
Post-print / Final draft
Barbiellini, Bernardo
Pulkkinen, Aki
Nokelainen, Johannes
Buchelnikov, Vasiliy
Sokolovskiy, Vladimir
Miroshkina, Olga N.
Zagrebin, Mikhail
Pussi, Katariina
Lähderanta, Erkki
Granovsky, Alexander
19.02.2019
MRS Advances
Materials Research Society
School of Engineering Science
Kaikki oikeudet pidätetään.
© Materials Research Society 2019
© Materials Research Society 2019
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi-fe2019040110642
https://urn.fi/URN:NBN:fi-fe2019040110642
Tiivistelmä
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.
Lähdeviite
Barbiellini, B., Pulkkinen, A., Nokelainen, J., Buchelnikov, V., Sokolovskiy, V., Miroshkina, O., . . . Granovsky, A. (n.d.). Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds. MRS Advances, 1-6. doi:10.1557/adv.2019.134
Alkuperäinen verkko-osoite
https://www.cambridge.org/core/journals/mrs-advances/article/correlation-effects-in-the-ground-state-of-nicomnsn-heusler-compounds/7B598D1E41DB6D757A221664161B7F07Kokoelmat
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