Pressure-Induced Increase of the Total Magnetic Moment in Ferrimagnetic Ni1.9375Mn1.5625Sn0.5 Martensite: A Quantum-Mechanical Study

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Publikace nespadá pod Fakultu sportovních studií, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.
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FRIÁK Martin MAZALOVÁ Martina TUREK Ilja SCHNEEWEISS Oldřich KAŠTIL Jiří KAMARÁD Jiří ŠOB Mojmír

Rok publikování 2022
Druh Článek v odborném periodiku
Časopis / Zdroj Materials Transactions
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://www.jstage.jst.go.jp/article/matertrans/advpub/0/advpub_MT-MA2022006/_article
Doi http://dx.doi.org/10.2320/matertrans.MT-MA2022006
Klíčová slova Ni-Mn-Sn; magnetism; pressure; disorder; martensite; quantum-mechanical; stability; phonons
Popis 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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