期刊
PHYSICAL REVIEW B
卷 84, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.161402
关键词
-
资金
- 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
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据