Ab initio prediction of high-pressure structural phase transition in BaH2

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作者：
Luo, Wei [1 ]
Ahuja, Rajeev [1 ]
机构：
[1] Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden
来源：
Journal of Alloys and Compounds | 2007年 / 446-447卷
关键词：
We have performed ab initio electronic structure calculations to calculate the structural properties and high-pressure phase transition in Barium dihydride (BaH2). Our results show that BaH2 crystallizes the orthorhombic phase (CoSi2-type structure) with Pnma space group at ambient conditions. A phase transition to the hexagonal (Ni2In-type structure) with P63/mmc space group is found at pressure around 4 GPa. At the phase transition; the coordination number of hydrogen increases from 9 to 11 and the average bond length of Ba{single bond}H increases. The results show a band gap of 2.9 eV for orthorhombic and 1.8 eV for hexagonal phase. In addition; it was also found that more energy is required to desorb hydrogen atom from high-pressure phase as compared to ambient phase. © 2007 Elsevier B.V. All rights reserved;
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页码：405 / 408
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