SUPERCELL CALCULATION OF RELAXATION AT THE VACANCY IN DIAMOND

Authors
JOUBERT DP LI L LOWTHER JE
Citation
Dp. Joubert et al., SUPERCELL CALCULATION OF RELAXATION AT THE VACANCY IN DIAMOND, Solid state communications, 100(8), 1996, pp. 561-563
Citations number
14
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
100
Issue
8
Year of publication
1996
Pages
561 - 563
Database
ISI
SICI code
0038-1098(1996)100:8<561:SCORAT>2.0.ZU;2-5
Abstract
Supercells consisting of 63 and 64 atoms are used to evaluate lattice relaxation at the vacancy in diamond using plane waves with soft and h ard pseudopotentials. Car-Parrinello molecular dynamics calculations a re undertaken allowing both nearest neighbour and second nearest neigh bour atoms to move. Results are compared with static calculations wher e only the nearest atoms to the vacancy move. Copyright (C) 1996 Publi shed by Elsevier Science Ltd