First-principles Calculations to Study the Metal-Insulator Transition of Al and Be Doped RNiO3 (R = Pr, Nd, Sm, Gd, Tb, Dy, Ho and Er)
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS（2022）
Key words
Rare earth nickelates,First-principles calculations,Migration barrier,Doping,Metal-insulator phase transition
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