Parameter-free quasiparticle calculations for YH3

P. van Gelderen, P.A. Bobbert, Peter A. Bobbert, Paul J. Kelly, G. Brocks

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Abstract

Electronic structure calculations for YH3 within the local density approximation result in a metallic ground state with the bands at the Fermi energy overlapping by more than 1 eV, whereas a band gap of 2.8 eV is deduced from optical experiments. Here, we report the results of parameter-free GW calculations which predict a fundamental gap of 1 eV. When we take into account electric dipole matrix elements a large optical gap of almost 3 eV is obtained. A combination of photoemission and inverse photoemission spectroscopy could test the prediction of a small fundamental band gap.
Original languageUndefined
Pages (from-to)2989-2992
Number of pages4
JournalPhysical review letters
Volume85
Issue number14
DOIs
Publication statusPublished - 2000

Keywords

  • IR-61230
  • METIS-128742

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