The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

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

We have developed and implemented a selfconsistent density functional method using
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …

Piezoelectric materials, which convert mechanical to electrical energy (and vice versa), are
crucial in medical imaging, telecommunication and ultrasonic devices,. A new generation of …

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 …

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 …

High resolution x-ray powder diffraction measurements on poled PbZr 1− x Ti x O 3 (PZT)
ceramic samples close to the rhombohedral-tetragonal phase boundary (the so-called …

Ferroelectric materials are widely used in modern electric devices such as memory
elements, filtering devices and high-performance insulators. Ferroelectric crystals have a …

Major challenges have emerged as microelectromechanical systems (MEMS) move to
smaller size and increased integration density, while requiring fast response and large …

Epitaxial strain can substantially enhance the spontaneous polarizations and Curie
temperatures of ferroelectric thin films compared to the corresponding bulk materials. In this …