Electronic structure of substoichiometric titanium-iron hydride
Conference
·
OSTI ID:5078564
The tight-binding-coherent-potential-approximation method is applied to the study of electronic structure of TiFeH/sub x/. The starting point of these calculations is a Slater-Koster fit to the band structure of TiFe on one end, and to the band structure of TiFeH/sub 1/./sub 0/ on the other. The densities of states, decomposed per site and also per angular momentum component, are obtained, as a function of hydrogen content. These densities of states are used to examine the effect of hydrogenation on both the bonding and anti-bonding levels, as well as on the position of the Fermi level.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (USA); Naval Research Lab., Washington, DC (USA)
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 5078564
- Report Number(s):
- SAND-82-0125C; CONF-820548-5; ON: DE82020183
- Country of Publication:
- United States
- Language:
- English
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