%0 Journal Article %1 WOS:000301011800028 %A Moreira, E %A Henriques, J M %A Azevedo, D L %A Caetano, E W S %A Freire, V N %A Albuquerque, E L %C 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA %D 2012 %I ACADEMIC PRESS INC ELSEVIER SCIENCE %J JOURNAL OF SOLID STATE CHEMISTRY %K Band DFT Effective Structural calculations; masses} properties; structure; {SrxBa1-xSnO3; %P 186-194 %R 10.1016/j.jssc.2011.12.027 %T Structural and electronic properties of SrxBa1-xSnO3 from first principles calculations %V 187 %X Neutron diffraction data for SrxBa1-xSnO3 (x=0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) solid solutions were used as inputs to obtain optimized geometries and electronic properties using the density functional theory (DFT) formalism considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The crystal structures and SnO6 octahedra tilting angles found after total energy minimization agree well with experiment, specially for the GGA data. Elastic constants were also obtained and compared with theoretical and experimental results for cubic BaSnO3. While the alloys with cubic unit cell have an indirect band gap, tetragonal and orthorhombic alloys exhibit direct band gaps (exception made to x=1.0). The Kohn-Sham minimum electronic band gap oscillates from 1.52 eV (cubic x=0.0, LDA) to 2.61 eV (orthorhombic x=1.0, LDA), and from 0.74 eV (cubic BaSnO3, GGA) to 1.97 eV (orthorhombic SrSnO3, GGA). Parabolic interpolation of bands has allowed us to estimate the effective masses for charge carriers, which are shown to be anisotropic and larger for holes. (C) 2012 Elsevier Inc. All rights reserved.

@article{WOS:000301011800028, abstract = {Neutron diffraction data for SrxBa1-xSnO3 (x=0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) solid solutions were used as inputs to obtain optimized geometries and electronic properties using the density functional theory (DFT) formalism considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The crystal structures and SnO6 octahedra tilting angles found after total energy minimization agree well with experiment, specially for the GGA data. Elastic constants were also obtained and compared with theoretical and experimental results for cubic BaSnO3. While the alloys with cubic unit cell have an indirect band gap, tetragonal and orthorhombic alloys exhibit direct band gaps (exception made to x=1.0). The Kohn-Sham minimum electronic band gap oscillates from 1.52 eV (cubic x=0.0, LDA) to 2.61 eV (orthorhombic x=1.0, LDA), and from 0.74 eV (cubic BaSnO3, GGA) to 1.97 eV (orthorhombic SrSnO3, GGA). Parabolic interpolation of bands has allowed us to estimate the effective masses for charge carriers, which are shown to be anisotropic and larger for holes. (C) 2012 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 = {Moreira, E and Henriques, J M and Azevedo, D L and Caetano, E W S and Freire, V N and Albuquerque, E L}, biburl = {https://www.bibsonomy.org/bibtex/2f5aefea6e3ee92dc2b027e8cc6130e40/ppgfis_ufc_br}, doi = {10.1016/j.jssc.2011.12.027}, interhash = {f9e18c8f398c499600214935696e4a48}, intrahash = {f5aefea6e3ee92dc2b027e8cc6130e40}, issn = {0022-4596}, journal = {JOURNAL OF SOLID STATE CHEMISTRY}, keywords = {Band DFT Effective Structural calculations; masses} properties; structure; {SrxBa1-xSnO3;}, pages = {186-194}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Structural and electronic properties of SrxBa1-xSnO3 from first principles calculations}, tppubtype = {article}, volume = 187, year = 2012 }