Prediction of a stable half-metal ferromagnetic BaCl solid

Michael J. Greschner; Dennis D. Klug; Yansun Yao

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Prediction of a stable half-metal ferromagnetic BaCl solid

机译：稳定的半金属铁磁BaCl固体的预测

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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 BaCl_2 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 T_c as high as 3.4 K near ambient pressure.

机译：探索了BaCl化合物中Ba从碱金属到过渡金属和半金属行为的改性。使用从头算结构搜索方法可以预测BaCl中的高压结构变化。预测BaCl的动态稳定bcc和R-3m形式分别为15 GPa和10 GPa。在〜10 GPa以上，BaCl的形式比元素Ba加BaCl_2更稳定。稳定的BaCl中的Ba通过s-d过渡而具有过渡金属特性。在环境压力下，fcc结构是铁磁性的，而bcc结构是半金属和铁磁性的。发现的过渡金属电子结构足以支持超导性，在接近环境压力的情况下T_c高达3.4K。

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《Physical review》 |2016年第9期|094428.1-094428.6|共6页
作者
Michael J. Greschner; Dennis D. Klug; Yansun Yao;
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Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, Canada S7N 5E2,Canadian Light Source, Saskatoon, Saskatchewan, Canada S7N 0X4;

National Research Council of Canada, Ottawa, Canada K1A 0R6;

Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, Canada S7N 5E2,Canadian Light Source, Saskatoon, Saskatchewan, Canada S7N 0X4;

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1. Prediction of a stable half-metal ferromagnetic BaCl solid [J] . Greschner Michael J., Klug Dennis D., Yao Yansun Physical review, B . 2016,第9期

机译：稳定的半金属铁磁BaCl固体的预测
2. Stable BaCl solid at high pressure: Prediction and characterization using first principles approach [J] . Adebayo A. Adeleke, Ericmoore Jossou, Yansun Yao Journal of Applied Physics . 2017,第23期

机译：高压下稳定的BaCl固体：使用第一原理方法进行预测和表征
3. Theoretical prediction of two-dimensional CrOF sheet as a ferromagnetic semiconductor or a half-metal [J] . Xiao Tiantian, Wang Guo, Liao Yi Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2018,第期

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6. Ferromagnetic Half-Metal Cyanamides Cr(NCN)2 Predicted from First Principles Investigation [O] . Zhilue Wang, Shoujiang Qu, Hongping Xiang, 2020

机译：铁磁性半金属氰化物Cr（NCN）2从第一原理研究预测。
7. Prediction of a stable half-metal ferromagnetic BaCl solid [O] . Greschner, Michael J., Klug, Dennis D., Yao, Yansun 2016

机译：稳定的半金属铁磁BaCl固体的预测

Prediction of a stable half-metal ferromagnetic BaCl solid

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