Abstract
Orthorhombic CaGeO3 is studied using density-functional theory (DFT)
considering both the local density and generalized gradient
approximations, LDA and GGA, respectively. The electronic band
structure, density of states, dielectric function and optical absorption
are calculated. Two very close indirect (S -> Gamma) and direct (Gamma
-> Gamma) band gap energies of 1.68 eV (2.31 eV) and 1.75 eV (2.41 eV)
were obtained within the GGA (LDA) approximation, as well as the
effective masses for electrons and holes. Comparing with orthorhombic
CaCO3 (aragonite), the substitution of carbon by germanium changes the
localization of the valence band maximum of the indirect transition, and
decreases by almost 2.0 eV the Kohn-Sham band gap energies. (c) 2007
Elsevier Inc. All rights reserved.
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