Electronically driven tetragonal distortion in TiH2 |
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| Authors: | M. Gupta |
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| Affiliation: | 1. Le Centre de Mécanique Ondulatoire Appliquée du CNRS, 23, rue du Maroc, 75019 Paris, France;2. La Faculté des Sciences d''Orsay, Bât. 336, 91405 Orsay, France |
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| Abstract: | A study of the fluorite structure stoichiometric TiH2 by means of the augmented plane wave method reveals that the density of states at the Fermi level is very high, due mainly to a degenerate flat band in the ΛL direction. This result, in agreement with the experimental data of Ducastelle, Caudron and Costa confirms their interpretation of the tetragonal distortion in terms of a Jahn-Teller type effect. The Fermi surface geometry is discussed in connection with the sign change of the observed Hall coefficient. A comparison with Switendick's previous work on hydrides is also given. |
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