TY - JOUR
T1 - Accurate model Hamiltonian for Hg3-δAsF6 using nonatom-centred Wannier functions
AU - Buiting, J. J.M.
AU - Weger, M.
AU - Mueller, F. M.
PY - 1985
Y1 - 1985
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=36149039364&partnerID=8YFLogxK
U2 - 10.1088/0305-4608/15/6/014
DO - 10.1088/0305-4608/15/6/014
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:36149039364
SN - 0305-4608
VL - 15
SP - 1293
EP - 1306
JO - Journal of Physics F: Metal Physics
JF - Journal of Physics F: Metal Physics
IS - 6
M1 - 014
ER -