%0 Journal Article %1 WOS:000254153900038 %A Henriques, J M %A Barboza, C A %A Albuquerque, E L %A Caetano, E W S %A Freire, V N %A da Costa, J A P %C TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND %D 2008 %I IOP PUBLISHING LTD %J JOURNAL OF PHYSICS D-APPLIED PHYSICS %K imported %N 6 %R 10.1088/0022-3727/41/6/065405 %T First-principles calculations of structural, electronic and optical properties of orthorhombic CaPbO3 %V 41 %X Calculations within the density functional theory approach were performed to obtain structural parameters, electronic band structure, carrier effective masses and optical absorption spectra in orthorhombic CaPbO3. Both local density and generalized gradient approximations, LDA and GGA, respectively, were considered. A comparison reveals good agreement of the calculated lattice parameters with experimental results. A direct Gamma ->Gamma one-electron energy band gap of 0.84 eV (0.94 eV) was obtained within the GGA (LDA) level of calculation, in contrast to a previous interpretation of experimental data pointing to a gap of only 0.43 eV. Comparting our results with band gap energies previously obtained for CaXO3 crystals (X = C in calcite

@article{WOS:000254153900038, abstract = {Calculations within the density functional theory approach were performed to obtain structural parameters, electronic band structure, carrier effective masses and optical absorption spectra in orthorhombic CaPbO3. Both local density and generalized gradient approximations, LDA and GGA, respectively, were considered. A comparison reveals good agreement of the calculated lattice parameters with experimental results. A direct Gamma ->Gamma one-electron energy band gap of 0.84 eV (0.94 eV) was obtained within the GGA (LDA) level of calculation, in contrast to a previous interpretation of experimental data pointing to a gap of only 0.43 eV. Comparting our results with band gap energies previously obtained for CaXO3 crystals (X = C in calcite}, added-at = {2022-05-23T20:00:14.000+0200}, address = {TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND}, author = {Henriques, J M and Barboza, C A 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/2428fc5fa1e5f0370069682f537cb8ce0/ppgfis_ufc_br}, doi = {10.1088/0022-3727/41/6/065405}, interhash = {4a64656ecd774fa90a8400c213c171a3}, intrahash = {428fc5fa1e5f0370069682f537cb8ce0}, issn = {0022-3727}, journal = {JOURNAL OF PHYSICS D-APPLIED PHYSICS}, keywords = {imported}, number = 6, publisher = {IOP PUBLISHING LTD}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {First-principles calculations of structural, electronic and optical properties of orthorhombic CaPbO3}, tppubtype = {article}, volume = 41, year = 2008 }