Crystal growth and the electronic structure of Tl3PbCl5
作者： V.L. Bekenev , O.Yu. Khyzhun , A.K. Sinelnichenko , V.V. Atuchin , O.V. Parasyuk
DOI: 10.1016/J.JPCS.2011.02.016
关键词: Direct and indirect band gaps 、 Electronic structure 、 Tetragonal crystal system 、 Electron hole 、 Band gap 、 Semimetal 、 Quasi Fermi level 、 Coherent potential approximation 、 Condensed matter physics 、 Chemistry
摘要: Abstract Total and partial densities of states constituent atoms two tetragonal phases Tl 3 PbCl 5 (space groups P4 1 2 ) have been calculated using the full potential linearized augmented plane wave (FP-LAPW) method Korringa–Kohn–Rostoker within coherent approximation (KKR-CPA). The results obtained reveal similarity occupations valence band conduction in both . FP-LAPW KKR-CPA data indicate that is dominated by contributions Cl 3p-like states, which contribute mainly to top central portion with also significant throughout whole valence-band region. Further, bottom composed 6s-like while empty Pb 6p-like states. allow assume width increases somewhat gap, E g , decreases when changing crystal structure from X-ray photoelectron core-level spectra for pristine Ar + -ion-irradiated surfaces a monocrystal grown Bridgman–Stockbarger measured.
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