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

Purton, J, Jones, R, Heggie, M, Öberg, S and Catlow, CRA (1992) LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect Physics and Chemistry of Minerals, 18 (6). pp. 389-392.

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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.

Item Type: Article
Authors :
NameEmailORCID
Purton, JUNSPECIFIEDUNSPECIFIED
Jones, RUNSPECIFIEDUNSPECIFIED
Heggie, Mm.heggie@surrey.ac.ukUNSPECIFIED
Öberg, SUNSPECIFIEDUNSPECIFIED
Catlow, CRAUNSPECIFIEDUNSPECIFIED
Date : 1 February 1992
Identification Number : 10.1007/BF00199421
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:43
Last Modified : 17 May 2017 12:43
URI: http://epubs.surrey.ac.uk/id/eprint/836471

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