Prediction of a stable half-metal ferromagnetic BaCl solid

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.93.094428
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TypeArticle
Journal titlePhysical Review B
ISSN2469-9950
2469-9969
Volume93
Issue9
Article number094428
Pages16
AbstractThe modification of Ba in BaCl compounds from alkaline-metal to transition- and half-metal behavior is explored. High-pressure structural changes in BaCl are predicted using an ab initio structure search method. Dynamically stable bcc and R−3m forms of BaCl are predicted at 15 and 10 GPa, respectively. The BaCl forms are more stable than elemental Ba plus BaCl₂ above ∼10 GPa. Ba in stable BaCl adopts transition-metal properties via an s−d transition. At ambient pressure the fcc structure is ferromagnetic, and the bcc structure is half metallic and ferromagnetic. The transition-metal electronic structure found is sufficient to support superconductivity, with Tc as high as 3.4 K near ambient pressure.
Publication date
PublisherAmerican Physical Society
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number23000135
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Record identifier1737ee4c-51ab-4e5d-9d7b-ebc59aa23f2c
Record created2016-06-07
Record modified2016-06-07
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