期刊
PHYSICAL REVIEW B
卷 81, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.233401
关键词
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资金
- CREST
- Japan Science and Technology Agency
- Ministry of Education, Culture, Sports, Science and Technology of Japan
By using the local-density approximation in density functional theory, we explore the possibility of a metallic layered compound derived from hexagonal boron nitride (h-BN). We find that the intercalation process of potassium atoms into the interlayer spacing of h-BN is exothermic with a formation energy of approximately 1.6 eV per potassium atom, and that the electronic structure of potassium-intercalated h-BN under equilibrium interlayer distance is metallic, in which electrons are injected into unoccupied, nearly-free-electron states. The calculated Fermi surfaces of the compound exhibit characteristics similar to that of graphite intercalation compounds doped with alkali/alkali-earth metals.
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