Quasiparticle band structure and optical properties of NH3BH3 |
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| Authors: | Ch. Bheema Lingam K. Ramesh Babu Surya P. Tewari G. Vaitheeswaran S. Lebègue |
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| Affiliation: | 1. School of Physics, University of Hyderabad, Hyderabad 500 046, India;2. Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500 046, India;3. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Nancy Université BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre‐lès‐Nancy, France |
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| Abstract: | ![]()
The quasiparticle band structure of the low temperature orthorhombic phase of NH3BH3 is studied by using the GW approximation. It is found that NH3BH3 is an insulator with a value of the band gap of 5.90 eV with GGA and of 9.60 eV with the GW approximation. Then, the optical properties of NH3BH3 are obtained by the calculation of the dielectric function, corrected by a scissor shift operation corresponding to the GW correction on the band gap. Also, the optical anisotropy in NH3BH3 is analyzed through the refractive index and static dielectric constants along the different crystallographic directions. Finally, it is found that the energy loss function has a prominent peak at 22.26 eV; at these frequencies (above 22.26 eV) NH3BH3 becomes transparent. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) |
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| Keywords: | optical properties GW approximation density functional theory hydrogen storage |
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