Ab Initio Lattice Dynamics of MgB2

Ab initio lattice dynamics and phase transformations of ZrO2

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

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 ...

Ab initio investigation of collective charge excitations in MgB2.

A sharp collective charge excitation is predicted in MgB2 at approximately 2.5 eV for q perpendicular to the boron layers, based on an all-electron analysis of the dynamical density response within time-dependent density functional theory. This novel excitation, consisting of coherent charge fluctuation between Mg and B sheets, induces an abrupt plasma edge in the experimentally observable refl...