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

Published online by Cambridge University Press:  19 February 2019

Bernardo Barbiellini ,
Aki Pulkkinen ,
Johannes Nokelainen ,
Vasiliy Buchelnikov ,
Vladimir Sokolovskiy ,
Olga N. Miroshkina ,
Mikhail Zagrebin ,
Katariina Pussi ,
Erkki Lähderanta  and
Alexander Granovsky
Bernardo Barbiellini*
Affiliation:
Department of Physics, LUT University, FI-53851 Lappeenranta, Finland Department of Physics, Northeastern University, Boston, MA02445, U.S.A.
Aki Pulkkinen
Affiliation:
Department of Physics, LUT University, FI-53851 Lappeenranta, Finland
Johannes Nokelainen
Affiliation:
Department of Physics, LUT University, FI-53851 Lappeenranta, Finland
Vasiliy Buchelnikov
Affiliation:
Faculty of Physics, Chelyabinsk State University, 454001Chelyabinsk, Russia National University of Science and Technology "MISiS", 119049Moscow, Russia
Vladimir Sokolovskiy
Affiliation:
Faculty of Physics, Chelyabinsk State University, 454001Chelyabinsk, Russia National University of Science and Technology "MISiS", 119049Moscow, Russia
Olga N. Miroshkina
Affiliation:
Faculty of Physics, Chelyabinsk State University, 454001Chelyabinsk, Russia
Mikhail Zagrebin
Affiliation:
Faculty of Physics, Chelyabinsk State University, 454001Chelyabinsk, Russia National University of Science and Technology "MISiS", 119049Moscow, Russia National Research South Ural State University, 454080Chelyabinsk, Russia
Katariina Pussi
Affiliation:
Department of Physics, LUT University, FI-53851 Lappeenranta, Finland
Erkki Lähderanta
Affiliation:
Department of Physics, LUT University, FI-53851 Lappeenranta, Finland
Alexander Granovsky
Affiliation:
Department of Physics, Lomonosov Moscow State University, 119991Moscow, Russia
*
*(Email: bba@neu.edu)
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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.

Keywords

magnetic propertiesalloyMnNimodeling
Type
Articles
Information
MRS Advances , Volume 4 , Issue 8: Thermal Properties and Thermoelectric Materials , 2019 , pp. 441 - 446
Copyright
Copyright © Materials Research Society 2019 

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References

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