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Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
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.
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Cites
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Metadata
- Authors
- Gonze, X., & Lee, C.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1997-04-15
- Volume
- 55
- Issue
- 16
- Pages
- 10355-10368
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2067328332
- Cited by
- 3,412
- References
- 2
- FWCI
- 1.00
- Type
- journal article
- Language
- en
- Open access
- closed
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