First-principles studies of pressure-induced phase transitions in SiO2

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Published 25 October 2002 • Published under licence by IOP Publishing Ltd
, , Citation Masaaki Geshi et al 2002 J. Phys.: Condens. Matter 14 10891 DOI 10.1088/0953-8984/14/44/396

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1 National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6

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  1. Received 10 June 2002
  2. Published

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0953-8984/14/44/10891

Abstract

Structural stability is investigated for the CaCl2 structure of SiO2 by using a first-principles linear response theory. Softening of modes is found in the direction of the Γ–X (100) axis in k-space at 810 GPa. The results of the present work strongly support the assertion that the P21/n structure is very reasonable suggestion for the post-CaCl2 structure.

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10.1088/0953-8984/14/44/396