We have performed first-principles calculations of the electronic structure of ZnO, and
applied them to the determination of structural and lattice-dynamical properties and their …

Zinc oxide is a key material for optoelectronic applications, whose transport properties are
typically dominated by the lattice vibrations. We report here the phonon-dispersion relations …

We present a Raman scattering study of wurtzite ZnO over a temperature range from 80 to
750 K. Second-order Raman features are interpreted in the light of recent ab initio phonon …

The high-pressure behavior of optical phonons in wurtzite zinc oxide (w− ZnO) is studied
using room-temperature Raman spectroscopy and ab initio calculations based on a plane …

Phonon linewidths can exhibit a large variation when either pressure or isotopic masses are
changed. These effects yield detailed information about the mechanisms responsible for …

Recent ultrasonic experiments on single-crystal specimens of the wurtzite (B 4) phase of
ZnO have shown that, under pressure, this material becomes softer against shear-type …

We calculate ab initio the electronic states, spontaneous polarization P, and Born dynamical
charge Z* of ZnO, using the local-density approximation (LDA), the Hartree-Fock (HF), and a …

The pressure-induced phase transition from wurtzite to rocksalt in ZnO was investigated
using first-principles lattice dynamics calculations within the quasi-harmonic approximation …

We present a detailed investigation on optical properties of high-pressure phase ZnO in B 1
(NaCl) and B 2 (CsCl) structures, including dielectric function, refractive index, absorption …

We have studied the elastic and structural properties of ZnO by means of accurate first-
principles total energy calculations using the full potential linear muffin tin orbital method …