Parameter-free quasiparticle calculations for YH3


Gelderen, P. van 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.
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Copyright:© 2000 American Physical Society
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