MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Special Issue on Structural Analysis and Measurement of Physical Properties on Advanced and Fundamental Materials
Pressure-Induced Increase of the Total Magnetic Moment in Ferrimagnetic Ni1.9375Mn1.5625Sn0.5 Martensite: A Quantum-Mechanical Study
Martin FriákMartina MazalováIlja TurekOldřich SchneeweissJiří KaštilJiří KamarádMojmír Šob
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2022 Volume 63 Issue 4 Pages 430-435

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Abstract

We have performed an ab initio study of disordered ferrimagnetic Ni1.9375Mn1.5625Sn0.5 martensite. Employing the supercell approach combined with the special quasi-random structure concept for modeling of disordered states we have determined thermodynamic, magnetic, structural, elastic and vibrational properties of the studied material. Its atomic and magnetic configuration is found to exhibit a pressure-induced increase of the total magnetic moment, i.e. the total magnetic moment increases with decreasing volume. This peculiar trend is revealed despite of the fact that the magnitudes of local magnetic moments of atoms decrease (or stay constant) with decreasing volume. The origin of the identified phenomena may be related to (i) the ferrimagnetic nature of the magnetic state when the parallel and antiparallel magnetic moments nearly compensate each other and (ii) chemical disorder that leads to different local atomic environments and, consequently, also to different local magnetic moments and their different response to hydrostatic pressures (the antiparallel moments are more sensitive). The studied state is mechanically and dynamically stable (no imaginary-frequency phonons) but, regarding its thermodynamic stability, it is an excited state.

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© 2022 The Japan Institute of Metals and Materials
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