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