TY - JOUR

T1 - Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

AU - Gonze, Xavier

AU - Lee, Changyol

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0001096933&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.55.10355

DO - 10.1103/PhysRevB.55.10355

M3 - Article

AN - SCOPUS:0001096933

VL - 55

SP - 10355

EP - 10368

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

SN - 1098-0121

IS - 16

ER -