On the semiconducting state and structural properties ofYH3from first principles theory
作者:
R. Ahuja,
B. Johansson,
J. M. Wills,
O. Eriksson,
期刊:
Applied Physics Letters
(AIP Available online 1997)
卷期:
Volume 71,
issue 24
页码: 3498-3500
ISSN:0003-6951
年代: 1997
DOI:10.1063/1.120371
出版商: AIP
数据来源: AIP
摘要:
With the use of first principles theory we confirm the semiconducting ground state of the technologically interestingYH3compound. Thus, unlike previously published theories, we demonstrate that density functional theory in the local density approximation reproduces the existence of a band gap. We also show that theHoD3structure is the stable structure at ambient conditions, in agreement with experiment. In addition, we predict that moderate applied pressure will driveYH3into the cubic structure. ©1997 American Institute of Physics.
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