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 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” …

Understanding the ferroelectrocity in magnetic ferroelectric oxides is of both fundamental
and technological importance. Here, we identify the nature of the ferroelectric phase …

We present an approach to the implementation of the virtual crystal approximation (VCA) for
the study of properties of solid solutions in the context of density-functional methods. Our …

Halide perovskites have recently been shown to exhibit excellent carrier transport
properties. Density functional calculations are performed to study the electronic structure …

The magnetoelectric behavior of Bi Fe O 3 has been explored on the basis of accurate
density functional calculations. We are able to predict structural, electronic, magnetic, and …

Based on recent first-principles computations in perovskite compounds, especially BaTiO 3,
we examine the significance of the Born effective charge concept and contrast it with other …

Stable s2 lone pair electrons on heavy main-group elements in their lower oxidation states
drive a range of important phenomena, such as the emergence of polar ground states in …

Photo (electro) catalysis has triggered ripples of excitement in environmental protection and
energy conversion due to its potential applications in the degradation of organic pollutants …

In this Chapter we review the physical basis of the modern theory of polarization,
emphasizing how the polarization can be defined in terms of the accumulated adiabatic flow …