Structural relaxation of amorphous Zr/sub 70/Cu/sub 30/ and its effect on the electronic properties
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
A model structure for amorphous Zr/sub 70/Cu/sub 30/ is obtained starting from a random distribution of hard spheres which is then relaxed by molecular dynamics, with the assumption that the interatomic forces may be represented by central potentials. The atomic configurations with different degrees of relaxation are used as a basis for the calculation of the electronic d-band densities of states. In this calculation the recursion method together with a tight-binding Hamiltonian is used. It is found that the relaxation procedure increases the average coordination number and the average first-neighbor distances. Similar behavior is observed experimentally by thermal annealing in real amorphous systems. We thus believe that the changes in the properties calculated for our model structures may adequately represent those of real systems on annealing. The effect of relaxation on local and total densities of states is reported: The peak at the Cu atomic level and the minimum at the center of the band are enhanced by relaxation. The s electrons are included in a second stage and the hybridization effects are studied. Finally the behavior of the density of states at the Fermi level with relaxation is discussed.
- Research Organization:
- Departamento de Fisica, Comision Nacional de Energia Atomica, Av. del Libertador 8250, 1429 Buenos Aires, Argentina
- OSTI ID:
- 6731141
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 35:6; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
Similar Records
Pressure effect on superconducting transition-temperature relaxation behavior of the Zr/sub 70/Cu/sub 30/ amorphous alloy on annealing at elevated pressures
Dangling-bond levels and structure relaxation in hydrogenated amorphous silicon
Annealing effects on the sound velocity and internal friction in the superconducting and normal states of the Cu/sub 30/Zr/sub 70/ amorphous alloy
Journal Article
·
Tue Jan 31 23:00:00 EST 1989
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:6485176
Dangling-bond levels and structure relaxation in hydrogenated amorphous silicon
Journal Article
·
Wed Oct 01 00:00:00 EDT 1997
· Physical Review, B: Condensed Matter
·
OSTI ID:543809
Annealing effects on the sound velocity and internal friction in the superconducting and normal states of the Cu/sub 30/Zr/sub 70/ amorphous alloy
Journal Article
·
Sun May 01 00:00:00 EDT 1988
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:5222780