@article {1408,
	title = {First-principles studies of quasiparticle band structures of cubic YH3 and LaH3},
	journal = {Physical Review B},
	volume = {67},
	number = {12},
	year = {2003},
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},
	month = {Mar},
	pages = {7},
	type = {Article},
	abstract = {<p>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 prototype 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.</p>
},
	keywords = {ENERGIES, FILMS, GAPS, HYDRIDE, LANTHANUM, METALS, QUASI-PARTICLE CALCULATIONS, SEMICONDUCTORS, SOLIDS, SWITCHABLE OPTICAL-PROPERTIES, YTTRIUM},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000182158000041},
	author = {Alford, J. A. and Chou, M. Y. and Chang, E. K. and Louie, S. G.}
}
