Dielectric Tensor, Effective Charges, and Phonons in Alpha-quartz By Variational Density-functional Perturbation-theory

Gonze, Xavier;Allan, DC.;Teter, MP.
(1992) Physical Review Letters — Vol. 68, n° 24, p. 3603-3606 (1992)

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Abstract
A new method is introduced to calculate response functions within density-functional theory. It uses a conjugate-gradient algorithm applied to a variational expression from perturbation theory. The dielectric tensor, effective charges, and TO and LO phonons at q=0 in alpha-quartz are obtained. A one-parameter scissors operator gives the dielectric tensor within 0.5% of the experimental value. The anisotropy of the effective charge tensor is shown to be crucial for reproducing the LO-TO splittings.
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Gonze, X., Allan, DC., & Teter, MP. (1992). Dielectric Tensor, Effective Charges, and Phonons in Alpha-quartz By Variational Density-functional Perturbation-theory. Physical Review Letters, 68(24), 3603-3606. https://doi.org/10.1103/PhysRevLett.68.3603 (Original work published 1992)