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Journal Article

The electronic structure of Tm monochalcogenides


Antonov,  V. N.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;


Yaresko,  A. N.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Antonov, V. N., Harmon, B. N., & Yaresko, A. N. (2002). The electronic structure of Tm monochalcogenides. Physica B, 312, 373-375. doi:10.1016/S0921-4526(01)01308-4.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0015-317D-0
The electronic structure of Tin monochalcogenides is investigated with the local spin-density approximation (LSDA), as well as with the LSDA + U approach. LSDA + U calculations produce the energy band structure in TmS and TmSe, with twelve 4f bands fully occupied and hybridized with chalcogenide p states. The 14th f hole level was found to be completely unoccupied and well above the Fermi level and a hole 13th f level is partly occupied and pinned at the Fermi level. Such an energy band structure of thulium monochalcogenides describes well their measured BIS, XPS and UPS spectra as well as the optical and MO spectra. (C) 2002 Elsevier Science B.V. All rights reserved.