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Ab initio prediction of high-pressure structural phase transition in BaH2
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
2007 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 446, 405-408 p.Article in journal (Refereed) Published
Abstract [en]

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 P6(3)/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-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.

Place, publisher, year, edition, pages
2007. Vol. 446, 405-408 p.
Keyword [en]
metal hydrides, phase transition, high-pressure
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-151540DOI: 10.1016/j.jallcom.2006.12.103ISI: 000250822900086OAI: oai:DiVA.org:uu-151540DiVA: diva2:410396
Available from: 2011-04-13 Created: 2011-04-13 Last updated: 2017-12-11Bibliographically approved

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Luo, WeiAhuja, Rajeev

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