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The structural, electronic, and optical properties of a recently synthesizedthorium compound Rb2Th7Se15 have been calculated in the density functionaltheory framework for the first time. The calculated direct band gap was 1.471eV (generalized gradient approximation) and 1.171 eV (local densityapproximation), with both results being close to the experimental result of1.83 eV. High covalency/iconicity of the Th-Se/Rb-Se bonds was demonstrated bycalculating effective Mulliken charges of all ions. The polarized calculationsof the complex dielectric function are presented; dependence of the calculatedindex of refraction was fitted to the Sellmeyer equation in the wavelengthrange from 500 to 2500 nm.

First-principles studies of the structural, electronic, and optical properties of a novel thorium compound Rb2Th7Se15