| Autor: |
O.V. Parasyuk, J. Szkutnik, Victor V. Atuchin, Yu. Bezsmolnyy, Andriy V. Kityk, S. CaŁus, O.Yu. Khyzhun, V.L. Bekenev, O.M. Yurchenko, A.K. Sinelnichenko |
| Rok vydání: |
2011 |
| Předmět: |
|
| Zdroj: |
Journal of Physics and Chemistry of Solids. 72:705-713 |
| ISSN: |
0022-3697 |
| Popis: |
Total and partial densities of states of constituent atoms of two tetragonal phases of Tl 3 PbCl 5 (space groups P4 1 2 1 2 and P4 1 ) have been calculated using the full potential linearized augmented plane wave (FP-LAPW) method and Korringa–Kohn–Rostoker method within coherent potential approximation (KKR-CPA). The results obtained reveal the similarity of occupations of the valence band and the conduction band in the both tetragonal phases of Tl 3 PbCl 5 . The FP-LAPW and KKR-CPA data indicate that the valence band of Tl 3 PbCl 5 is dominated by contributions of the Cl 3p-like states, which contribute mainly to the top and the central portion of the valence band with also significant contributions throughout the whole valence-band region. Further, the bottom of the valence band of Tl 3 PbCl 5 is composed mainly of the Tl 6s-like states, while the bottom of the conduction band is dominated by contributions of the empty Pb 6p-like states. The KKR-CPA results allow to assume that the width of the valence band increases somewhat while band gap, E g , decreases when changing the crystal structure from P4 1 2 1 2 to P4 1 . The X-ray photoelectron core-level and valence-band spectra for pristine and Ar + -ion-irradiated surfaces of a Tl 3 PbCl 5 monocrystal grown by the Bridgman–Stockbarger method have been measured. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect