Theoretical study of the structural phase transformation of BeO under pressure

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We study the pressure induced phase transformation of BeO using a first-principles pseudopotential method within the local-density-functional approximation, and find a transition sequence from wurtzite to zinc blende, and then to rocksalt. With the generalized-gradient approximation for the exchange-correlation potential, we find the transition pressures to be increased significantly, without altering the transition sequence. The wurtzite structure transforms into the zinc-blende structure at 91 GPa, while the zinc-blende-to-rocksalt transition occurs at 147 GPa. This unusual transition sequence is attributed to the large charge asymmetry and the small bond length of BeO.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
1999-06
Language
English
Article Type
Article
Keywords

ELECTRONIC-PROPERTIES; BERYLLIUM-OXIDE; GROUND-STATE; PSEUDOPOTENTIALS; STABILITY; IONICITY; SI; GE

Citation

PHYSICAL REVIEW B, v.59, no.21, pp.13501 - 13504

ISSN
1098-0121
URI
http://hdl.handle.net/10203/76319
Appears in Collection
PH-Journal Papers(저널논문)
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