Ground-state properties of rutile: electron-correlation effects
Materials Science
2009-10-31 v1
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/9804139,
title = {Ground-state properties of rutile: electron-correlation effects},
author = {Krzysztof Rosciszewski and Klaus Doll and Beate Paulus and Peter Fulde and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9804139},
year = {2009}
}
Comments
1 figure to appear in Phys. Rev. B