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.
%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
}