This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

The macroscopic electric polarization of a crystal is often defined as the dipole of a unit cell.
In fact, such a dipole moment is ill defined, and the above definition is incorrect. Looking …

We discuss a method for determining the optimally localized set of generalized Wannier
functions associated with a set of Bloch bands in a crystalline solid. By “generalized Wannier …

We consider the change in polarization ΔP which occurs upon making an adiabatic change
in the Kohn-Sham Hamiltonian of the solid. A simple expression for ΔP is derived in terms of …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-
V nitrides AlN, GaN, and InN are studied ab initio using the Berry-phase approach to …

This review covers important advances in recent years in the physics of thin-film ferroelectric
oxides, the strongest emphasis being on those aspects particular to ferroelectrics in thin-film …

The changes in density, wave functions, and self-consistent potentials of solids, in response
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …

The methods of density-functional perturbation theory may be used to calculate various
physical response properties of insulating crystals including elastic, dielectric, Born charge …

The treatment of adiabatic perturbations within density-functional theory is examined, at
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …