期刊
PHYSICAL REVIEW B
卷 79, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.165104
关键词
crystal structure; density functional theory; electronic structure; Hubbard model; indium compounds; linear muffin-tin orbital method; narrow band gap semiconductors; samarium compounds; X-ray photoelectron spectra; ytterbium compounds
资金
- ANR PNANO [ANR-06-NANO-053-02, ANR-BLAN071-186138]
- Swedish Research Council
- Energimyndigheten
- Swedish National Infrastructure for Computing (SNIC)
- Stichting Nationale Computerfaciliteiten (National Computing Facilities Foundation, NCF)
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (Netherlands Organization for Scientific Research, NWO)
We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted.
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