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Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods

✍ Scribed by P. Reinhardt; B. A. Heß; M. Causá

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
763 KB
Volume
58
Category
Article
ISSN
0020-7608

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✦ Synopsis

We present electronic and structural parameters for bulk rutile (TiO,) determined by means of different theoretical methods, namely, the periodic Hartree-Fock approach, subsequent post-Hartree-Fock density functional correlation correction, and a linearcombination-of-atomic-orbitals approach based entirely on density functionals. Differences between the use of effective core potentials, a frozen-core ireatment, and all-electron calculations are investigated.

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