Electronic and optical properties of CeO under pressure

Abstract

The volume behaviour of cerium monoxide (CeO) is interesting as a function of pressure. The volume decreases rapidly up to 3 GPa and decreases more slowly above 3 GPa. The authors present the fully self-consistent band structure of CeO for four different values of lattice constant corresponding to four different pressures, using the linearised augmented plane-wave method. The local density formulation has been assumed for the exchange and correlation part of the potential. From the band-structure results, they have calculated the valency of Ce in CeO. The calculated valency increases from 3.0 to 3.26 with increase in pressure. From the band-structure results, the density of states, the coefficient of linear specific heat and the optical absorption spectra have been calculated.

The Binary Rare Earth Oxides

“…Therefore, the f bands are dipped in a sea of s-d conduction ones. The details are mentioned in ref 130.…”

“…129 The fully self-consistent band structure of CeO was investigated by using the linearized augmented plane-wave (LAPW) method. The band structures for the lattice constants a 1 for normal pressure and a 4 for high pressure, along with the major symmetry axes in the Brillouin zone were obtained (Figures 25 130 and 26 130 ). The band structure is composed of the occupied O 2p band, a partially occupied f band, and the unoccupied s and d bands of Ce.…”

“…Therefore, the f bands are dipped in a sea of s−d conduction ones. The details are mentioned in ref .

25 Band structure of CeO for the lattice constant a 1 , along the symmetry points and axes.

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“…E F is the Fermi energy. (Reproduced with permission from ref . Copyright 1989 IOP Publishing Ltd.)

26 Band structure of CeO for the lattice constant a 4 , along the symmetry points and axes.

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