| Autor: |
A.V. Smirnov, A.M. Bratkovsky |
| Rok vydání: |
1993 |
| Předmět: |
|
| Zdroj: |
Journal of Non-Crystalline Solids. :255-258 |
| ISSN: |
0022-3093 |
| DOI: |
10.1016/0022-3093(93)90173-u |
| Popis: |
The first-principles tight-binding (TB) LMTO method of O.K. Andersen et al, is used for self-consistent calculations of the electronic structure of amorphous Ni66B34, Fe80B20 and ZrxBe1−x alloys in combination with the recursion method of R. Haydock et al. Realistic structure models were constructed with the use of the Monte Carlo method. The electron density has been calculated self-consistently for the given amorphous structures. The calculated electronic density of states (DOS) smears and deforms under amorphisation. The DOS in amorphous Fe80B20 has a peak close to EF that allows a magnetic moment to exist on the Fe atom; in a-Ni66B34, the DOS has a similar form shifted downwards from the Fermi level and is incompatible with the existence of ferromagnetism. The calculated DOS in ZrxBe1−x has a much wider range dominated by the Zr d-band. Compositional variations of the DOS on EF are in agreement with recent specific heat data. In all glasses, a significant hybridisation between transition metal d- and metalloid/simple metal p-states takes place. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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