caa a22 4500 445362642 CHVBK 20180317142919.0 cr unu---uuuuu 170323e20111201xx s 000 0 eng 10.1007/s10832-011-9654-7 doi (NATIONALLICENCE)springer-10.1007/s10832-011-9654-7 First-principle studies of the electronic structure and reflectivity of LaTiO3 and Sr doped LaTiO3 (La1-xSrxTiO3) [Elektronische Daten] [Li Gao, Zhuang Ma, Qun Fan] The electronic structures and optical properties of pure and Sr doped LaTiO3 were studied using the first-principle density functional theory (DFT). The results show that the Fermi surface of LaTiO3 lies in its conduction band, which makes its reflectivity (about 68.3% at the laser wavelength of 10.6μm) much higher than other ceramic materials. Sr doping lowers the conduction band and reduces the band gap of La1-xSrxTiO3 which is beneficial to the prompt of reflectivity. We also found that shifting of the conduction band is not linear with Sr dopant concentration, and a minimum energy level is reached when x = 0.25. For the reflectivity of La1-xSrxTiO3, it first increases and then decreases with increasing Sr concentration; a maximum reflectivity (99.2%) is achieved when x = 0.25. Springer Science+Business Media, LLC, 2011 La1-xSrxTiO3 nationallicence First-principle nationallicence Energy band structure nationallicence Reflectivity nationallicence Gao Li School of Material Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut Ma Zhuang School of Material Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut Fan Qun School of Material Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut Journal of Electroceramics Springer US; http://www.springer-ny.com 27/3-4(2011-12-01), 114-119 1385-3449 27:3-4<114 2011 27 10832 https://doi.org/10.1007/s10832-011-9654-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10832-011-9654-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gao Li School of Material Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut NATIONALLICENCE 700 1- Ma Zhuang School of Material Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut NATIONALLICENCE 700 1- Fan Qun School of Material Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut NATIONALLICENCE 773 0- Journal of Electroceramics Springer US; http://www.springer-ny.com 27/3-4(2011-12-01), 114-119 1385-3449 27:3-4<114 2011 27 10832 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer