Accurate model Hamiltonian for Hg3-δAsF6 using nonatom-centred Wannier functions

J. J.M. Buiting*, M. Weger, F. M. Mueller

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

A model Hamiltonian has been formulated for Hg3- deltaAsF 6 embedded in the I41/amd space group based on eight Wannier functions constructed from gaussians. The authors centre the gaussian orbitals, and thus the Wannier functions, on special sites, which do not coincide with the mercury atoms but are related to the Wyckoff positions for the embedding I41/amd space group. Near the Fermi energy the model Hamiltonian, an 8*8 matrix, simulates accurately the bands resulting from an ASW calculation which used 160 basis functions.

Original languageEnglish
Article number014
Pages (from-to)1293-1306
Number of pages14
JournalJournal of Physics F: Metal Physics
Volume15
Issue number6
DOIs
StatePublished - 1985
Externally publishedYes

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