期刊
PHYSICAL REVIEW B
卷 89, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.125118
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资金
- Swedish Energy Agency (Energimyndigheten, STEM) eSSENCE
- STANDUPP
- Swedish Research Council (Vetenskapsradet)
- ERC (ASD project) [247062]
- Swedish National Infrastructure for Computing (SNIC)
Hole localization accompanying the formation of a cation vacancy in bulk MgO and CaO and at the (100) MgO/CaO interface is described using the Heyd-Scuseria-Ernzerhof hybrid functionals and DFT + U method. The ground state is found to be the O-1-O-1 bipolaronic configuration both in bulk oxides and at their interfaces. The ground-state magnetic configuration is a triplet, which has an energy only about 1-2 meV lower than that of the singlet state. The one-centered O-2-O-0 bipolaron was found to be metastable with its stability being enhanced at the interfaces compared to that in bulk oxides. Possible transition between different biplaronic configurations at the interface are analyzed for chosen configurations.
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