We report the electronic structures and associated optical properties of three inorganic oxides, namely lanthanum oxide, aluminum phosphate, and lanthanum phosphate, calculated by the first principles augmented spherical wave (ASW) and full potential linear muffin tin orbital (FP-LMTO) band structure methods, and the self-consistent field Xα scattered wave (Xα SW) molecular orbital cluster approach. Our calculations indicate negligible effect of the choice of exchange correlation potentials on the position, shape, and relative ordering of the energy bands. The ASW energy gaps in lanthanum phosphate and aluminum phosphate agree satisfactorily with the measured values. A comparison of the electronic density of states for an isolated phosphate group from molecular orbital calculation and that of the valance band from the band structure methods indicates that the nature of bonding within the phosphate groups does not change in aluminum and lanthanum phosphates. The states near the top of the valence band and bottom of the conduction band are mostly due to the phosphate bonding and antibonding orbitals, indicating that optical absorption near the band edge involves excitation of electrons from the bonding levels to antibonding levels associated with phosphate groups. This explains why the optical gaps in many rare earth phosphates are nearly equal.
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