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The Supercell Scaling Investigation of Magnetic Properties in Ni-Mn-X (X=Ga, In, Sn, Sb) Heusler Alloys by Means of First-principles Methods

Published online by Cambridge University Press:  30 July 2013

Vasiliy Buchelnikov ,
Vladimir Sokolovskiy ,
Mikhail Zagrebin ,
Sergey Taskaev ,
Vladimir Khovaylo  and
Peter Entel
Vasiliy Buchelnikov
Affiliation:
Condensed Matter Physics Department, Chelyabinsk State University, Chelyabinsk, 454001, Russian Federation.
Vladimir Sokolovskiy
Affiliation:
Condensed Matter Physics Department, Chelyabinsk State University, Chelyabinsk, 454001, Russian Federation. National University of Science and Technology “MISiS”, Moscow, 119049, Russian Federation.
Mikhail Zagrebin
Affiliation:
Condensed Matter Physics Department, Chelyabinsk State University, Chelyabinsk, 454001, Russian Federation.
Sergey Taskaev
Affiliation:
Condensed Matter Physics Department, Chelyabinsk State University, Chelyabinsk, 454001, Russian Federation.
Vladimir Khovaylo
Affiliation:
National University of Science and Technology “MISiS”, Moscow, 119049, Russian Federation.
Peter Entel
Affiliation:
Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, Duisburg, 47048, Germany.
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Abstract

In this work we study the influence of supercell scaling on magnetic properties in Ni-Mn-X-Z alloys by means of ab initio calculations with the help of Quantum Espresso PWSCF package and the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) code based on DFT approximation. It is shown that the supercell calculations for the equilibrium lattice parameter are coincided with the calculations for simple primitive lattice. The exchange parameters for Ni-Mn-X alloys obtained from supercell calculations are large than calculated for simple primitive lattice.

Keywords

ferromagneticalloymagnetic properties
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1581: Symposium CCC – Novel Functionality by Reversible Phase Transformation , 2013 , mrss13-1581-ccc05-01
Copyright
Copyright © Materials Research Society 2013 

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References

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