First-principles studies of quasiparticle band structures of cubic YH3 and LaH3
- LBNL Library
Quasiparticle band structures for the cubic trihydrides YH3 and LaH3 have been calculated by evaluating the self-energy in the GW approximation using ab initio pseudopotentials and plane waves. These are the protype metal hydrides that exhibit switchable optical properties. For both materials, the local-density approximation (LDA) yields semimetallic energy bands with a direct overlap of about 1 eV. We find the self-energy correction to the LDA energies opens a gap at Gamma of 0.8-0.9 eV for LaH3 and 0.2-0.3 eV for YH3, where the latter is in sharp contrast to a previous study using linear-muffin-tin orbitals. The quasiparticle band gaps are analyzed as a function of an initial shift in the LDA bands used to evaluate the random-phase approximation screening in constructing the self-energy. We also make a comparison of results obtained by using two different pseudopotentials, each designed to better approximate exchange and correlation between the semicore states and valence states of Y and La.
- Research Organization:
- Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
- Sponsoring Organization:
- USDOE Director. Office of Science. Office of Basic Energy Sciences. Contracts DE-AC03-76SF00098 and DE-FG02-97ER45632; National Science Foundation Grants DMR0087088 and SBE-0123532 (US)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 840878
- Report Number(s):
- LBNL--55060
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Vol. 67
- Country of Publication:
- United States
- Language:
- English
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