Electronic structure of lithium-based antiperovskite hydrides
Por:
Orgaz E., Gupta M.
Publicada:
1 ene 1994
Resumen:
We have studied theoretically the electronic structure of EuLiH3, SrLiH3 and BaLiH3 by means of the augmented plane wave method. The energy bands and electronic density of states and their partial wave analysis are presented. These hydrides crystallize within the inverse cubic perovskite structure (Pm3m). Our investigation shows that these hydrides are semiconductors with relatively large energy gaps. The energy gaps are of indirect type between the X symmetry point, at the top of the valence band (H s states), and the M symmetry point, at the bottom of the conduction band (D d, s states; D Eu, Sr or Ba). Our results are in general agreement with optical spectroscopy data. They account for the three absorption peaks observed experimentally in EuLiH3 where the f electrons of the Eu atom are involved. © 1994.
Filiaciones:
Orgaz E.:
Institut de Science des Matériaux, URA 446, Université de Paris-Sud, bât. 415, 91405 Orsay Cédex, France
Gupta M.:
Institut de Science des Matériaux, URA 446, Université de Paris-Sud, bât. 415, 91405 Orsay Cédex, France
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