Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals

TitleChemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals
Publication TypeJournal Article
Year of Publication2010
AuthorsYao YX, Wang CZ, Ho KM
Journal TitlePhysical Review B
Volume81
Pages235119
Date Published06/16
ISBN Number1098-0121
Accession NumberISI:000278847000001
Keywordsbandgap formation, electronic wave-functions, formalism, local constituents, PSEUDOPOTENTIALS, surfaces, terms
Abstract

A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp(2) hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al3V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.

URL<Go to ISI>://000278847000001
DOI10.1103/Physrevb.81.235119