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

• Authors: G. Gonçalves , M. Lalic , O. Malta
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

71.20.Dg; 78.20.Ci

Discipline

• 78.20.Ci: Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)
• 71.20.Dg: Alkali and alkaline earth metals

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2007
• Volume: 112
• Issue: 5
• Pages: 1043-1048

Dates

published

2007-11

received

2007-09-03

Contributors

author

G. Gonçalves

• Department of Physics, Federal University of Sergipe, São Cristóvão, Brazil

author

M. Lalic

• Department of Physics, Federal University of Sergipe, São Cristóvão, Brazil

author

O. Malta

• Department of Fundamental Chemistry, Federal University of Pernambuco, Recife, Brazil

References

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Identifiers

DOI

10.12693/APhysPolA.112.1043