%0 Journal Article %1 WOS:000274497600024 %A Barboza, C A %A Henriques, J M %A Albuquerque, E L %A Caetano, E W S %A Freire, V N %A da Costa, J A P %C 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA %D 2010 %I ACADEMIC PRESS INC ELSEVIER SCIENCE %J JOURNAL OF SOLID STATE CHEMISTRY %K Band CdGeO3; Dielectric Effective Optical Structural absorption; function} masses; properties; structure; {Orthorhombic %N 2 %P 437-443 %R 10.1016/j.jssc.2009.11.033 %T Structural, electronic and optical properties of orthorhombic CdGeO3 from first principles calculations %V 183 %X Orthorhombic perovskite CdGeO3 was studied Using the density-functional theory (DFT) formalism. The electronic band structure, density of states, effective masses, dielectric function and optical absorption were obtained. Comparing with orthorhombic CaGeO3, which is an indirect S ->Gamma gap material, the substitution of calcium by cadmium changes the valence band maximum from the S point to the Gamma point in reciprocal space, and decreases the Kohn-Sham band gap energy. Our results Suggest that orthorhombic CdGeO3 has features of a semiconductor and is potentially useful for optoelectronic applications. (C) 2009 Elsevier Inc. All rights reserved.

@article{WOS:000274497600024, abstract = {Orthorhombic perovskite CdGeO3 was studied Using the density-functional theory (DFT) formalism. The electronic band structure, density of states, effective masses, dielectric function and optical absorption were obtained. Comparing with orthorhombic CaGeO3, which is an indirect S ->Gamma gap material, the substitution of calcium by cadmium changes the valence band maximum from the S point to the Gamma point in reciprocal space, and decreases the Kohn-Sham band gap energy. Our results Suggest that orthorhombic CdGeO3 has features of a semiconductor and is potentially useful for optoelectronic applications. (C) 2009 Elsevier Inc. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, author = {Barboza, C A and Henriques, J M and Albuquerque, E L and Caetano, E W S and Freire, V N and da Costa, J A P}, biburl = {https://www.bibsonomy.org/bibtex/21bb66340ec7d917be3fd035ab9e084b6/ppgfis_ufc_br}, doi = {10.1016/j.jssc.2009.11.033}, interhash = {a45a98ed87b12fca58048f533ddc7edd}, intrahash = {1bb66340ec7d917be3fd035ab9e084b6}, issn = {0022-4596}, journal = {JOURNAL OF SOLID STATE CHEMISTRY}, keywords = {Band CdGeO3; Dielectric Effective Optical Structural absorption; function} masses; properties; structure; {Orthorhombic}, number = 2, pages = {437-443}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Structural, electronic and optical properties of orthorhombic CdGeO3 from first principles calculations}, tppubtype = {article}, volume = 183, year = 2010 }