Parameter-Free Quasiparticle Calculations for YH3

Gelderen van, P. and Bobbert, P.A. and Kelly, P.J. and Brocks, G. (2000) Parameter-Free Quasiparticle Calculations for YH3. Physical Review Letters, 85 (14). pp. 2989-2992. ISSN 0031-9007

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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.
Item Type:	Article
Copyright:	© 2000 American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/61230
Official URL:	http://dx.doi.org/10.1103/PhysRevLett.85.2989
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