The elasticity of materials is important for our understanding of processes ranging from brittle
failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of …

Atomic-scale materials modelling based on first-principles quantum mechanics is playing an
important role in the science of the Earth and the other planets. We outline the basic theory …

We report total energy and electronic structure calculations for ZnO in the B4 (wurtzite), B3
(zinc blende), B1 (rocksalt), and B2 (CsCl) crystal structures over a range of unit cell …

Room temperature static compression of MgO (periclase) was performed under nearly
hydrostatic conditions using energy dispersive synchrotron X‐ray diffraction in a diamond …

The structural and elastic properties of MgO periclase were studied up to 150 GPa with the
first-principles pseudopotential method within the local density approximation. The …

We make use of the existing formalism for calculating atomic forces within the local-density
approximation (LDA) to determine forces in an all-electron, local-orbital framework. The …

We present a genetic algorithm (GA) for structural search that combines the speed of
structure exploration by classical potentials with the accuracy of density functional theory …

We present an ab initio study of the thermoelastic properties of MgO over a wide range of
pressure and temperature. Phonon dispersions for equilibrium and strained configurations …

Magnesium oxide is an important component of the Earth's mantle and has been extensively
studied at pressures and temperatures relevant to Earth. However, much less is known …

Many first-principles calculations of the electronic structure and total energy of solids have
been carried out since the development of high-speed computers (Pickett, 1985). In our …