Energetic stability, oxidation states, and electronic structure of Bi-doped NaTaO3: a first-principles hybrid functional study

Phys. Chem. Chem. Phys., 2016, 18,857-865
DOI: 10.1039/C5CP05556C, Paper

Paul H. Joo, Maziar Behtash, Kesong Yang
Hybrid functional calculations (HSE) well predict the relative stability of Bi-doped NaTaO₃ as a function of Na chemical potential.
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