| Download | - View final version: Prediction of a stable half-metal ferromagnetic BaCl solid (PDF, 1.0 MiB)
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| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.93.094428 |
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| Author | Search for: Greschner, Michael J.; Search for: Klug, Dennis D.1; Search for: Yao, Yansun |
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| Affiliation | - National Research Council Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Abstract | The 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. |
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| Publication date | 2016-03-24 |
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| Publisher | American Physical Society |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 23000135 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 1737ee4c-51ab-4e5d-9d7b-ebc59aa23f2c |
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| Record created | 2016-06-07 |
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| Record modified | 2020-06-02 |
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