LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect

J Purton; R Jones; M Heggie; S Öberg; CRA Catlow

doi:10.1007/BF00199421

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LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect

Journal article

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LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect

J Purton, R Jones, M Heggie, S Öberg and CRA Catlow

Physics and Chemistry of Minerals, Vol.18(6), pp.389-392

01/02/1992

DOI: https://doi.org/10.1007/BF00199421

Abstract

Ab initio LDF theory has been used to study the structure of the hydrogarnet defect in α-quartz. The predicted structure is in good agreement with the available sexperimental data. The techniques employed also yield a good model for the structure of α-quartz, giving an average Si-O bond length of 1.62 Å and average Si-O-Si angle of 142°. © 1992 Springer-Verlag.

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Title: LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect
Creators: J Purton
R Jones
M Heggie
S Öberg
CRA Catlow
Publication Details: Physics and Chemistry of Minerals, Vol.18(6), pp.389-392
Date published: 01/02/1992
Date submitted: 17/05/2017
Identifiers: 99513899002346
Academic Unit: University of Surrey
Resource Type: Journal article

LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect

Abstract

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