Quasiparticle and optical properties of BeH2

Abstract : The quasiparticle and optical properties of BeH2 are computed by means of the all-electron GW approximation in conjunction with the projector augmented wave (PAW) method. The GW approximation, through the calculation of the self-energy and the optical dielectric function in the random phase approximation, shows that BeH2 is a large band gap insulator. The results are discussed in view of future experiments.
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Submitted on : Friday, November 22, 2013 - 9:08:47 AM
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S. Lebègue, C. Moysés Araújo, O. Eriksson, Brice Arnaud, M. Alouani, et al.. Quasiparticle and optical properties of BeH2. Journal of Physics: Condensed Matter, IOP Publishing, 2007, 19, pp.6223. ⟨10.1088/0953-8984/19/3/036223⟩. ⟨hal-00907901⟩



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