TY - JOUR
T1 - Composition dependent intrinsic defect structures in SrTiO3
AU - Liu, Bin
AU - Cooper, Valentino R.
AU - Xu, Haixuan
AU - Xiao, Haiyan
AU - Zhang, Yanwen
AU - Weber, William J.
PY - 2014/8/7
Y1 - 2014/8/7
N2 - Intrinsic point defect complexes in SrTiO3 under different chemical conditions are studied using density functional theory. The Schottky defect complex consisting of nominally charged Sr, Ti and O vacancies is predicted to be the most stable defect structure in stoichiometric SrTiO 3, with a relatively low formation energy of 1.64 eV per defect. In addition, the mechanisms of defect complex formation in nonstoichiometric SrTiO3 are investigated. Excess SrO leads to the formation of oxygen vacancies and a strontium-titanium antisite defect, while a strontium vacancy together with an oxygen vacancy and a titanium-strontium antisite defect are produced in an excess TiO2 environment. Since point defects, such as oxygen vacancies and cation antisite defects, are intimately related to the functionality of SrTiO3, these results provide guidelines for controlling the formation of intrinsic point defects and optimizing the functionality of SrTiO3 by controlling nonstoichiometric chemical compositions of SrO and TiO2 in experiments. This journal is
AB - Intrinsic point defect complexes in SrTiO3 under different chemical conditions are studied using density functional theory. The Schottky defect complex consisting of nominally charged Sr, Ti and O vacancies is predicted to be the most stable defect structure in stoichiometric SrTiO 3, with a relatively low formation energy of 1.64 eV per defect. In addition, the mechanisms of defect complex formation in nonstoichiometric SrTiO3 are investigated. Excess SrO leads to the formation of oxygen vacancies and a strontium-titanium antisite defect, while a strontium vacancy together with an oxygen vacancy and a titanium-strontium antisite defect are produced in an excess TiO2 environment. Since point defects, such as oxygen vacancies and cation antisite defects, are intimately related to the functionality of SrTiO3, these results provide guidelines for controlling the formation of intrinsic point defects and optimizing the functionality of SrTiO3 by controlling nonstoichiometric chemical compositions of SrO and TiO2 in experiments. This journal is
UR - http://www.scopus.com/inward/record.url?scp=84903770005&partnerID=8YFLogxK
U2 - 10.1039/c4cp01510j
DO - 10.1039/c4cp01510j
M3 - Article
AN - SCOPUS:84903770005
SN - 1463-9076
VL - 16
SP - 15590
EP - 15596
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 29
ER -