Ab initio lattice dynamics and elastic constants of ZrC

Ab initio lattice dynamics and phase transformations of ZrO2

Ab initio lattice dynamics and structural stability of MgO

Using density-functional perturbation theory, we have studied lattice dynamics, dielectric and thermodynamic properties, and P – T stability fields of the NaCl~‘‘B1’’! and CsCl~‘‘B2’’! structured phases of MgO. The results compare well with available experiments and resolve the controversy between earlier theoretical studies of the phase diagram of MgO. We predict that at all conditions of the ...

Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated from the computation of stress generated by small strains. The elastic constants were used to estimate the moduli and seismic wave velocities at t...

Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation.

A systematic method for approximating the ab initio electronic energy of crystal lattices has been improved by the incorporation of long range electrostatic and dispersion interactions. The effect of these long range interactions on the optimization of the crystal structure is reported. The harmonic lattice dynamics have been evaluated to give phonon frequencies and neutron scattering intensiti...

Lattice dynamics of a - CO from an ab initio potential