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- W1987204611 abstract "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 BaH 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." @default.
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- W1987204611 date "2007-10-01" @default.
- W1987204611 modified "2023-09-26" @default.
- W1987204611 title "Ab initio prediction of high-pressure structural phase transition in BaH2" @default.
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- W1987204611 doi "https://doi.org/10.1016/j.jallcom.2006.12.103" @default.
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