SiO2 First Principle Calculations

Lattice Dynamical Properties

• X. Gonze, J-C. Charlier, D.C. Allan, M.P. Teter, "Interatomic force constants from first principles: The case of alpha-quartz", Phys. Rev. B 50 (1994) 13035-13038.

Mechanical Properties

• B. Holm, R. Ahuja, "Ab initio calculation of elastic constants of SiO2 stishovite and alpha-quartz", Journal of Chemical Physics 111 (1999) 2071-2074.

Electronic Structure

• D.R. Hamann, "Energetics of silicon suboxides", Physical Review B 61, 9899-9901 (2000).

• N. Binggeli, N. Troullier, J.L. Martins, J.R.Chelikowsky, "Electronic properties of alpha-quartz under pressure", Phys. Rev. B 44 (1991) 4771-4777.

Structural Properties

• D.M. Teter, R.J. Hemley, G. Kresse, J. Hafner, "High Pressure Polymorphism in Silica", Physical Review Letters 80 (1998) 2145-2148.

• D.M. Teter, G.V. Gibbs, M.B. Boisen, D.C. Allan, M.P. Teter, "First-principles study of several hypothetical silica framework structures", Phys. Rev. B 52 (1995) 8064-8073.

• N.R. Keskar, J.R. Chelikowsky, "Structural properties of nine silica polymorphs", Phys. Rev. B 46 (1992) 1-13.

• N.R. Keskar, N. Troullier, J.L. Martins, J.R. Chelikowsky, "Structural properties of SiO2 in the stishovite structure", Phys. Rev. B 44 (1991) 4081-4088.

Microstructures

• N. Capron, S. Carniato, G. Boureau, A. Pasturel, "Study of oxygen vacancies in silica using ultra soft pseudopotentials", Journal of Non-Crystalline Solids 245 (1999) 146-149.

• D.R. Hamann, "Diffusion of Atomic Oxygen in SiO2", Physical Review Letters 81 (1998) 3447-3450.

• N. Capron, S. Carniato, A. Lagraa, G. Boureau, "Local density approximation and generalized gradient approximation calculations for oxygen and silicon vacancies in silica", Journal of Chemical Physics 112, 9543-9548 (2000).