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 …

Photocatalytic approaches in the visible region show promising potential in photocatalytic
water splitting and water treatment to boost water purification efficiency. For this reason …

We present a nonempirical density functional generalized gradient approximation (GGA)
that gives significant improvements for lattice constants, crystal structures, and metal surface …

We present the case for the nonempirical construction of density functional approximations
for the exchange-correlation energy by the traditional method of “constraint satisfaction” …

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 …

Using a linear combination of atomic orbitals approach, we report a systematic comparison
of various density functional theory (DFT) and hybrid exchange-correlation functionals for …

We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition
sequence induced by pressure, and a morphotropic phase boundary in a pure compound …

Taking a historical perspective, we provide a brief overview of the first-principles modeling of
ferroelectric perovskite oxides over the past 30 years. We emphasize how the work done by …

This contribution begins with a discussion of the homogeneous Landau theory for bulk
ferroelectrics with spatially uniform polarizations, reviewing firstand second-order transitions …

Using data obtained from first-principles calculations, we show that the position of the
morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric …