The Systematic Variation of Optical Properties of Alkali Halides: an Ab Initio Study

G.C. Gonçalves a, M.V. Lalic a and O.L. Malta b a Department of Physics, Federal University of Sergipe, São Cristóvão, Brazil b Department of Fundamental Chemistry, Federal University of Pernambuco, Recife, Brazil

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Received: 3 09 2007;

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.

DOI: 10.12693/APhysPolA.112.1043 PACS numbers: 71.20.Dg, 78.20.Ci