Atom-superposition and electron-delocalization tight-binding band theory
- 15 March 1990
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 41 (9) , 5652-5660
- https://doi.org/10.1103/physrevb.41.5652
Abstract
The atom-superposition and electron-delocalization band theory introduced recently for covalent solids is tested on metallic and ionic solids. Full details of the method are given. Its merits and demerits are discussed. Atomization energies, bulk moduli, energy gaps, and electronic densities of states are compared with experimental and other theoretical results where available.Keywords
This publication has 36 references indexed in Scilit:
- Oxidative bonding of (0001)α-to close-packed surfaces of the first transition-metal series, Sc through CuPhysical Review B, 1989
- Binding and orientations of CO on Fe(110), (100), and (111): A surface structure effect from molecular orbital theorySurface Science, 1988
- Bonding at the/Si(111) interface from tight-binding cluster and band theoryPhysical Review B, 1988
- Bonding ofα-SiC basal planes to close-packed Ti, Cu, and Pt surfaces: Molecular-orbital theoryPhysical Review B, 1988
- An ased band theory: Lattice constants, atomization energies, and bulk moduli for C(gr), C(di), Si, α-SiC, and β-SiCSolid State Communications, 1988
- Toward a better understanding of the atom superposition and electron delocalization molecular orbital theory and a systematic test: diatomic oxides of the first transition-metal series, bonding and trendsThe Journal of Physical Chemistry, 1987
- Bonding at the α-Al2O3(001)/Pt(111) interface: Molecular orbital theorySurface Science, 1987
- Interaction of dopant cations with 4:1 defect clusters in non-stoichiometric 3d transition metal monoxides: A theoretical studyJournal of Physics and Chemistry of Solids, 1987
- Vibrational potentials and structures in molecular and solid carbon, silicon, germanium, and tinThe Journal of Chemical Physics, 1975
- Derivation of the extended Hückel method with corrections: One electron molecular orbital theory for energy level and structure determinationsThe Journal of Chemical Physics, 1975