Phys. Rev. Lett. 68, 3603–3606 (1992)Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theoryReceived 12 March 1992; published in the issue dated 15 June 1992 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, Born effective charges, and TO and LO phonons at q=0 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. © 1992 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.68.3603
DOI:
10.1103/PhysRevLett.68.3603
PACS:
71.10.+x, 63.20.Dj, 71.20.Ad
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