cm8b01618_si_001.pdf (5.46 MB)
High-Throughput Screening of Magnetic Antiperovskites
journal contribution
posted on 2018-09-19, 00:00 authored by Harish K. Singh, Zeying Zhang, Ingo Opahle, Dominik Ohmer, Yugui Yao, Hongbin ZhangLike
perovskite materials, antiperovskites display many intriguing
physical properties. In this work, we carried out high-throughput
density functional theory calculations to evaluate the stability of
magnetic antiperovskite compounds. We screened 630 cubic antiperovskites
M3XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one
of the elements from Li to Bi except noble gases and 4f rare-earth
metals) in order to validate the experimentally known phases and to
predict novel systems. Thermodynamical, mechanical, and dynamical
stabilities are considered, which are obtained by evaluating the formation
energy with convex hull, elastic constants, and phonon dispersion,
respectively. Eleven antiperovskites so far not reported in the ICSD
database fulfill all the already-mentioned stability criteria, suggesting
that their synthesis as bulk phases is likely. A softening of the
already-mentioned stability criteria results in more than 50 potentially
new materials, where synthesis as thin film or in related structures
may be possible. The chemical trends in the stability are analyzed
on the basis of the crystal orbital Hamilton population.
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Magnetic AntiperovskitesHigh-Throughput Screeningchemical trendshigh-throughput densityalready-mentioned stability criteria resultsformation energysynthesisperovskite materialsphonon dispersionalready-mentioned stability criterianovel systemsHamilton population4 f rare-earth metalsbulk phasesantiperovskites M 3 XZICSD databaseantiperovskite compoundstheory calculationsantiperovskites display
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