Title :
First principles study on oxygen vacancies in SrTiO3
Author :
Cuong, Do Duc ; Han, Seungwu ; Lee, Jaichan
Author_Institution :
SungKyunKwan Univ., Suwon
Abstract :
Oxygen vacancy in SrTiO3 is studied using the first principles calculation with the correction of onsite Coulomb interaction. In this paper, we performed the calculations on the multi oxygen vacancies in typical perovskite SrTiO3. We found that the oxygen vacancies tend to cluster in a linear way which makes the reduction of electron carrier concentration.
Keywords :
ab initio calculations; defect states; electron density; strontium compounds; vacancies (crystal); Coulomb interaction; SrTiO3; cluster; electron carrier concentration; electron localization; first principles study; oxygen vacancies; perovskite oxide; Charge carrier processes; Doping; Electrons; Lattices; Linear discriminant analysis; Materials science and technology; Oxygen; Packaging; Photonic band gap; Strontium;
Conference_Titel :
Applications of Ferroelectrics, 2007. ISAF 2007. Sixteenth IEEE International Symposium on
Conference_Location :
Nara
Print_ISBN :
978-1-4244-1334-8
Electronic_ISBN :
1099-4734
DOI :
10.1109/ISAF.2007.4393229