Energetic stability, oxidation states, and electronic structure of Bi-doped NaTaO3: a first-principles hybrid functional study
Abstract
Hybrid functional calculations (HSE) well predict the relative stability of Bi-doped NaTaO3 as a function of Na chemical potential.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2016
- Source ID
- 10.1039/c5cp05556c
Entities
People
- Kesong Yang
- Maziar Behtash
- Paul H. Joo
Organizations
- Office of Naval Research
- United States Army
- University of California, San Diego