Electron-correlation effects on cohesive energy, lattice constant, and bulk compressibility of rutile are calculated using an ab initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the correlation energy does not change linearly with deviations from the equilibrium geometry, but is dominated by quadratic terms instead. As a consequence, the Hartree-Fock lattice constants are close to the experimental ones, while the compressibility is strongly renormalized by electronic correlations.
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Rościszewski et al. (1998) studied this question.
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