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The complex theoretical and experimental studies of the band structure andthe optical functions of the Cu2CdGeSe4 quaternary crystals are reported. Thebenchmark band structure calculations were performed using the first-principlesmethods. As a result, the structural, electronic, optical and elasticproperties of Cu2CdGeSe4 were calculated in the general gradient approximation(GGA) and local density approximation (LDA). The calculated dielectric functionand optical absorption spectra exhibit some anisotropic behavior. Detailedanalysis of the band energy dispersion and the effective space charge densityhelped in establishing the origin of the band structure anisotropy. Allcalculated properties are compared with the experimental data. An additionalcomparison with a similar crystal of Cu2CdGeSe4 allowed to reveal the roleplayed by the anions (S or Se) in formation of the optical properties of thesetwo materials.

Specific features of band structure and optical anisotropy of Cu2CdGeSe4 quaternary compounds