- Tytuł:
- The Systematic Variation of Optical Properties of Alkali Halides: an Ab Initio Study
- Autorzy:
-
Gonçalves, G. C.
Lalic, M. V.
Malta, O. L. - Powiązania:
- https://bibliotekanauki.pl/articles/2047877.pdf
- Data publikacji:
- 2007-11
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.20.Dg
78.20.Ci - Opis:
- In this paper we study a correlation between the optical properties, electronic structure and anion-cation electronegativity difference in three groups of alkali halides MX (M = Li, Na, K; X = F, Cl, Br, I). The electronic structure was calculated by first-principle, density-functional theory based full-potential linear augmented plane wave method. Then the complex dielectric function was computed, allowing determination of the optical absorption spectra in all compounds, up to incident radiation energy of 40 eV. The results were interpreted in terms of calculated band structures and correlated with the electronegativity difference in each compound, which was estimated on the basis of topological theory of Bader.
- Źródło:
-
Acta Physica Polonica A; 2007, 112, 5; 1043-1048
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł