Ground-state properties of rutile: electron-correlation effects

Details Ground-state properties of rutile: electron-correlation effects Ground-state properties of rutile: electron-correlation effects

1998-04-14

arxiv.org/abs/cond-mat/9804139v1

Physics

Condensed Matter

Materials Science

1 figure to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.57.14667

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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