Alford, JA, Chou MY, Chang EK, Louie SG.
2003.
First-principles studies of quasiparticle band structures of cubic YH3 and LaH3, Mar. Physical Review B. 67:7., Number 12
AbstractQuasiparticle 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.
Chiou, JW, Jan JC, Tsai HM, Pong* WF, Tsai MH, Hong IH, Klauser R, Lee JF, Hsu CW, Lin HM, Chen CC, Shen CH, Chen LC, Chen KH.
2003.
Electronic structure of GaN nanowire studied by X-ray-absorption spectroscopy and scanning photoelectron microscopy. Appl. Phys. Lett.. 82:3949-3951.
Dhara, SK, Datta A, Wu CT, Lan ZH, Chen* KH, Wang YL, Chen LC, Hsu CW, Lin HM, Chen CC.
2003.
Enhanced dynamic annealing in self-ion implanted GaN nanowires. Appl. Phys. Lett.. 82:451-453.