Phys. Rev. B 49, 12528–12534 (1994)First-principles study of crystalline silicaReceived 8 December 1993; published in the issue dated 1 May 1994 We have investigated the structural properties of five different crystalline forms of SiO2 using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, and pressure-dependent structural parameters of all five polymorphs have been calculated and found to be in very good agreement with available experimental results. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.49.12528
DOI:
10.1103/PhysRevB.49.12528
PACS:
61.66.Fn, 62.50.+p, 64.30.+t
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.