title: Parameter-free quasiparticle calculations for YH3.
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.
authors.affiliation: Computational Materials Science, Faculty of Applied Physics & MESA+ Research Institute, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.
authors.lastname: van Gelderen P
authors.forename: P A
authors.initials: PA
authors.lastname: Bobbert
authors.forename: P J
authors.initials: PJ
authors.lastname: Kelly
authors.forename: G
authors.initials: G
authors.lastname: Brocks