Theoretical prediction of a phase transition in gold - art. no. 212101

Authors
Ahuja, R Rekhi, S Johansson, B
Citation
R. Ahuja et al., Theoretical prediction of a phase transition in gold - art. no. 212101, PHYS REV B, 6321(21), 2001, pp. 2101
Citations number
21
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6321
Issue
21
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010601)6321:21<2101:TPOAPT>2.0.ZU;2-F
Abstract
We performed theoretical investigations on gold under high pressure through first principles self-consistent total-energy calculations within the loca l-density approximation as well as generalized gradient approximation using full-potential muffin-tin-orbital method and found a phase transition from fee-type to hcp-type of structure at 241 GPa. The stability of this phase has been explained through electronic density of state.