Journal
PHYSICAL REVIEW B
Volume 84, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.161402
Keywords
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]
- DOE Office of Basic Energy Sciences, Chemical Imaging Initiative FWP [CO-023]
- NSF [OCI-1048586, CMMI-0846858]
- NCSA [CHE-080019N, DMR-090121]
- Golden Energy Computing Organization
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1048586] Funding Source: National Science Foundation
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Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory (DFT) calculations. Our calculations show that the dipole model holds for next-nearest-neighbor vacancies and beyond. The elastic-dipolar interaction vanishes for adjacent vacancies, but they still experience an electrostatic repulsion. The proposed interaction model predicts a vacancy separation distribution that agrees well with that determined in our ultrahigh vacuum scanning tunneling microscopy experiments, and provides a perspective for understanding earlier DFT reports.
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