We investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations
Molteni, C., Colombo, L., Miglio, L. (1994). Preparation, structure, and electronic properties of amorphous GaAs by tight-binding molecular dynamics. In CRYSTALLIZATION AND RELATED PHENOMENA IN AMORPHOUS MATERIALS (pp.135-140). Pittsburgh PA : Cambridge University Press.
Preparation, structure, and electronic properties of amorphous GaAs by tight-binding molecular dynamics
MIGLIO, LEONIDA
1994
Abstract
We investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculationsI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.