TY - JOUR
T1 - Electronic band structures of mixed valence compounds Cs2Au2X6 (X = Cl, Br, I)
AU - Shirai, M.
N1 - Funding Information:
ACKNOWLEDGEMENTS The author (MS) is grateful to Prof. N. Kojima and Dr. H. Kitagawa for useful discussion about their experimental results and to Prof. N. Suzuki for critical reading of the manuscript. Thanks are due to Prof. A. Yanase for providing MS with computer program developed by him. A part of the present work is supported by Research Aid of Inoue Foundation for Science.
PY - 1993/4/5
Y1 - 1993/4/5
N2 - Electronic band-structure calculations are carried out for mixed valence compounds Cs2Au2X6 (X = Cl, Br, I) by using the self-consistent augmented-plane-wave (APW) method. The calculations are performed for an ideal cubic perovskite-type structure as well as a tetragonal structure observed at ambient pressure. For the cubic structure, conduction bands consist of hybridized Au 5dγ and Cl 3p (or Br 4p, I 5p) states and have (dpσ) antibonding character. A part of the Fermi surface shows clearly strong nesting feature for a wavevector (Π/a0, Π/a0, Π/a0), where a0 denotes a lattice constant of the cubic structure. The nesting effect of the Fermi surface is responsible for the lattice distortion observed at ambient pressure. For the tetragonal structure, an energy gap of about 1 eV appears in the electronic band structure. Optical spectra and contact charge density at Au nuclei calculated based on the band structure show qualitative agreement with recent measurements.
AB - Electronic band-structure calculations are carried out for mixed valence compounds Cs2Au2X6 (X = Cl, Br, I) by using the self-consistent augmented-plane-wave (APW) method. The calculations are performed for an ideal cubic perovskite-type structure as well as a tetragonal structure observed at ambient pressure. For the cubic structure, conduction bands consist of hybridized Au 5dγ and Cl 3p (or Br 4p, I 5p) states and have (dpσ) antibonding character. A part of the Fermi surface shows clearly strong nesting feature for a wavevector (Π/a0, Π/a0, Π/a0), where a0 denotes a lattice constant of the cubic structure. The nesting effect of the Fermi surface is responsible for the lattice distortion observed at ambient pressure. For the tetragonal structure, an energy gap of about 1 eV appears in the electronic band structure. Optical spectra and contact charge density at Au nuclei calculated based on the band structure show qualitative agreement with recent measurements.
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U2 - 10.1016/0379-6779(93)90133-H
DO - 10.1016/0379-6779(93)90133-H
M3 - Article
AN - SCOPUS:43949170941
VL - 56
SP - 3389
EP - 3394
JO - Synthetic Metals
JF - Synthetic Metals
SN - 0379-6779
IS - 2-3
ER -