First-principles study of solid Ar and Kr under high compression
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
- Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455 (United States)
We have performed first-principles total energy calculations for solid Ar and Kr to study phase transitions under high pressure. We used relativistic, nonlocal, norm-conserving pseudopotentials with a plane wave basis in solving the Kohn-Sham equations within the local density approximation for fcc, hcp, and bcc structures of Ar and Kr. Within the volume range we have studied ({ital V}/{ital V}{sub 0} = 1.0 to 0.1, where {ital V}{sub 0} is the observed volume at 1 atm and 0 K), both Ar and Kr undergo a phase transition from the fcc to the hcp structure at pressures of about 220 and 130 GPa, respectively, and the insulator-metal transition should occur around 510 GPa (Ar) and 310 GPa (Kr) in the hcp phase.
- OSTI ID:
- 132865
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 21 Vol. 52; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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