Abstract
The electronic properties of Mg-doped perfect SrTiO 3 and crystals containing oxygen vacancies systems are investigated by first principles calculation. Dopant formation energy results show that the Mg atoms preferentially enter the Sr site in SrTiO 3. Substitution of Ti by Mg brings some acceptor levels, which introduces the p-type conductivity of SrTiO 3. Creation of oxygen vacancies in SrTiO 3 introduces donor levels, which can contribute to the n-type conductivity. In SrTiO 3 containing oxygen vacancies system, a self-compensation effect will occur when Ti is substituted by Mg, and the system undergoes n-type to p-type transition.
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