Quasiatomic orbitals for ab initio tight-binding analysis

TitleQuasiatomic orbitals for ab initio tight-binding analysis
Publication TypeJournal Article
Year of Publication2008
AuthorsQian XF, Li J, Qi L, Wang CZ, Chan TL, Yao YX, Ho KM, Yip S
Journal TitlePhysical Review B
Volume78
Pages245112
Date Published12
ISBN Number1098-0121
Accession NumberISI:000262246400024
Keywordsab initio calculations, band structure, density functional theory, electronic density of states, elemental semiconductors, fermi surface, iron, molybdenum, pseudopotential methods, silicon, silicon compounds, tight-binding calculations, wide band gap semi
Abstract

Wave functions obtained from plane-wave density-functional theory (DFT) calculations using norm-conserving pseudopotential, ultrasoft pseudopotential, or projector augmented-wave method are efficiently and robustly transformed into a set of spatially localized nonorthogonal quasiatomic orbitals (QOs) with pseudoangular momentum quantum numbers. We demonstrate that these minimal-basis orbitals can exactly reproduce all the electronic structure information below an energy threshold represented in the form of environment-dependent tight-binding Hamiltonian and overlap matrices. Band structure, density of states, and the Fermi surface are calculated from this real-space tight-binding representation for various extended systems (Si, SiC, Fe, and Mo) and compared with plane-wave DFT results. The Mulliken charge and bond order analyses are performed under QO basis set, which satisfy sum rules. The present work validates the general applicability of Slater and Koster's scheme of linear combinations of atomic orbitals and points to future ab initio tight-binding parametrizations and linear-scaling DFT development.

URL<Go to ISI>://000262246400024
DOI10.1103/Physrevb.78.245112