Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations

TitleHighly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations
Publication TypeJournal Article
Year of Publication2007
AuthorsChan TL, Yao YX, Wang CZ, Lu WC, Li J, Qian XF, Yip S, Ho KM
Journal TitlePhysical Review B
Volume76
Pages205119
Date PublishedNov
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberISI:000251326900036
KeywordsELECTRONIC-STRUCTURE CALCULATIONS, energy-bands, molecular-dynamics, polarization, solids, SYSTEM-SIZE, transition-metals, ULTRASOFT PSEUDOPOTENTIALS, wannier functions
Abstract

A minimal basis set of localized quasiatomic orbitals for Mo is constructed using the fully converged eigenstates from first-principles calculations with a large basis set. The orbitals, although similar in shape to those of a free atom, are slightly deformed such that it can reproduce all the occupied-state electronic properties of the system. They are very useful for analyzing chemical bonding by calculating the Mulliken overlap population and bond order index between atoms. In addition, the transferability of tight-binding parametrizations can be evaluated, for example, the effect of the two-center approximation.

DOI10.1103/PhysRevB.76.205119
Alternate JournalPhys. Rev. B