Abstract
We have studied the structural properties of CdO in the rock-salt (sodium chloride), cinnabar, orthorhombic cmcm, cesium chloride, nickel arsenide, zinc blende, and wurtzite structures using first-principles total energy calculations. Rock-salt is the calculated ground state structure with $a=4.77\mathrm{\AA{}},$ ${B}_{0}=130\mathrm{GPa}.$ The experimental lattice constant is $a=4.704\mathrm{\AA{}}.$ There is an additional local minimum in the wurtzite structure. Within the precision of the calculations, its total enrgy is the same as the energy of the rock-salt structure. At high pressure $(\ensuremath{\sim}89\mathrm{Gpa}),$ our calculations predict a phase transformation from the NaCl to a CsCl structure.
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