Journal
PHYSICA B-CONDENSED MATTER
Volume 411, Issue -, Pages 154-160Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2012.11.041
Keywords
High-pressure; Metal-to-semiconductor transition; First-principles calculation
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Funding
- Japanese Ministry of Education, Culture, Sports, Science, and Technology (MEXT)
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Pressure-induced band gap opening (PIBGO) of AlH3 with a Pm (3) over barn structure is verified by using first-principles calculations. With increasing pressure, the semimetallic band structures change to the indirect band gap semiconducting band structure at about 300 GPa. The key points of this phenomenon are (1) the moderately large difference of electronegativity between aluminium and hydrogen and (2) the orthogonality between the 3s states and 2s states of Al. We have been confirmed that the structure is stable up to and including 500 GPa resulting from the structural relaxation and phonon calculations. The band gap is more accurately confirmed by GW calculations than done by DFT-GGA ones. The band gap may open at about 200 GPa. This phenomenon may be verified by means of a leading-edge experimental technique. (C) 2012 Elsevier B.V. All rights reserved.
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