Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations

From the refined atomic positions obtained by Belmal et al. (2004) [1] using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the lattice parameters fixed at the experimental values. With this relaxed (optimized) geometry we have performed a comprehensive theoretical study of electronic properties and dispersion of the linear optical susceptibilities using the full potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) exchange-correlation potential was applied. In addition, the Engel-Vosko generalized gradient approximation (EVGGA) was used for comparison with GGA because it is known that EVGGA approach yields better band splitting compared to the GGA. We have calculated the band structure, and the total and partial densities of states. The electron charge densities and the bonding properties were analyzed and discussed. The complex dielectric optical susceptibilities were discussed in detail.

Graphical abstractIt is shown that P is tetrahedrally coordinated by four O ions.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Comprehensive theoretical study of electronic and optical properties was performed. ► Using X-ray diffraction data we have performed a structural optimization. ► The electron charge densities and the bonding properties were analyzed and discussed. ► Fermi surface was analyzed since it is useful for predicting thermal, magnetic, and optical properties. ► The density of states at EF and the electronic specific heat coefficient were calculated.