Publication Date:
2015-08-12
Description:
Author(s): Daniel Berger, Harald Oberhofer, and Karsten Reuter We perform full-potential screened-hybrid density-functional theory calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO 2 (110) surface. Solid-state (QM/MM) embedded-cluster calculations are employed to account for the stron… [Phys. Rev. B 92, 075308] Published Tue Aug 11, 2015
Keywords:
Semiconductors II: surfaces, interfaces, microstructures, and related topics
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics