Abstract
Starting from the knowledge of first-order changes of wave functions and density with respect to small atomic displacements or infinitesimal homogeneous electric fields within the density-functional theory, we write the expressions for the diagonal or mixed second-order derivatives of the total energy with respect to these perturbations: dynamical matrices for different wave vectors, Born effective-charge tensors and electronic dielectric permittivity tensors. Interatomic force constants and the phonon-band structure are then obtained by computing the Fourier transform of dynamical matrices on a regular mesh of wave vectors, with an eventual, separate treatment of the long-range dipole-dipole interaction. The same ingredients also allow one to compute the low-frequency response of the crystal to homogeneous electric fields.
Keywords
PhysicsDipolePermittivityDensity functional theoryDielectricPerturbation theory (quantum mechanics)PhononDiagonalQuantum mechanicsCondensed matter physicsClassical mechanicsMathematics
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Publication Info
- Year
- 1997
- Type
- article
- Volume
- 55
- Issue
- 16
- Pages
- 10355-10368
- Citations
- 3156
- Access
- Closed
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Cite This
Xavier Gonze,
Changyol Lee
(1997).
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory.
Physical review. B, Condensed matter
, 55
(16)
, 10355-10368.
https://doi.org/10.1103/physrevb.55.10355
Identifiers
- DOI
- 10.1103/physrevb.55.10355