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

✍ Scribed by J. Purton; R. Jones; M. Heggie; S. Öberg; C. R. A. Catlow

Publisher
Springer-Verlag
Year
1992
Tongue
English
Weight
418 KB
Volume
18
Category
Article
ISSN
0342-1791

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✦ Synopsis

Ab initio LDF theory has been used to study the structure of the hydrogarnet defect in c~-quartz. The predicted structure is in good agreement with the available experimental data. The techniques employed also yield a good model for the structure of a:quartz, giving an average Si-O bond length of 1.62 A and average Si -O -Si angle of 142 ~

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Calculation of the vibration frequencies
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set
✍ C. M. Zicovich-Wilson; F. Pascale; C. Roetti; V. R. Saunders; R. Orlando; R. Dov 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 97 KB

## Abstract The central‐zone vibrational spectrum of α‐quartz (SiO~2~) is calculated by building the Hessian matrix numerically from the analytical gradients of the energy with respect to the atomic coordinates. The nonanalytical part is obtained with a finite field supercell approach for the high‐