Research output: Contribution to journal › Article › peer-review
The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO2, Ti2O3, and TiO titanium oxide crystals have been performed.
| Original language | English |
|---|---|
| Pages (from-to) | 1286-1290 |
| Number of pages | 5 |
| Journal | Physics of the Solid State |
| Volume | 41 |
| Issue number | 8 |
| DOIs | |
| State | Published - Aug 1999 |
ID: 84356703