<div class="csl-bib-body">
<div class="csl-entry">Khmelevskyi, S., Ruban, A. V., & Mohn, P. (2016). Magnetic ordering and exchange interactions in structural modifications of Mn₃Ga alloys: Interplay of frustration, atomic order, and off-stoichiometry. <i>Physical Review B</i>, <i>93</i>(18), Article 184404. https://doi.org/10.1103/physrevb.93.184404</div>
</div>
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dc.identifier.issn
2469-9950
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/149419
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dc.description.abstract
Mn-Ga alloys close to the Mn
3
Ga stoichiometry can be synthesized in three different crystal modifications:
hexagonal, tetragonal, and face-centered cubic, both in bulk and in thin-film forms. The magnetic ordering of
these modifications is varying from noncollinear antiferromagnetic in the hexagonal case to ferrimagnetic order in
the tetragonal one, whereas it is still unknown for the atomically disordered fcc structure. Here we study the onset
of magnetic order at finite temperatures in these systems on a first-principles basis calculating the interatomic
magnetic exchange interactions in the high-temperature paramagnetic regime. We employ the disordered local
moment formalism and the magnetic force theorem within the framework of the local spin-density approximation
and Monte Carlo simulations taking also the effects of atomic disorder in fcc alloys into account. In particular we
find the origin of the stabilization of the noncollinear 3
k
structure in competition between antiferromagnetic inter-
and in-plane couplings of frustrated kagome planes in hexagonal Mn
3
Ga and predict the antiferromagnetic-1
collinear order due to frustration in fcc alloys. Special attention is paid to the effects of the off-stoichiometry
and the consequences of atomic disorder. We calculate the site-preference energy of Ga antisite atoms in the
tetragonal structures in the range of the compositions from Mn
3
Ga to Mn
2
Ga and slightly beyond and confirm
the earlier explanation of the effect of magnetization increase due to Ga preferentially occupying one of the Mn
sites.
en
dc.language.iso
en
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dc.publisher
AMER PHYSICAL SOC
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dc.relation.ispartof
Physical Review B
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dc.title
Magnetic ordering and exchange interactions in structural modifications of Mn₃Ga alloys: Interplay of frustration, atomic order, and off-stoichiometry
en
dc.type
Artikel
de
dc.type
Article
en
dc.type.category
Original Research Article
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tuw.container.volume
93
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tuw.container.issue
18
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tuw.journal.peerreviewed
true
-
tuw.peerreviewed
true
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tuw.researchTopic.id
C1
-
tuw.researchTopic.name
Computational Materials Science
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tuw.researchTopic.value
100
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dcterms.isPartOf.title
Physical Review B
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tuw.publication.orgunit
E134-01 - Forschungsbereich Applied and Computational Physics