We present and discuss the room-temperature structural, vibrational, and electronic properties of a-GaAs, as obtained by a tight-binding molecular-dynamics quenching of the liquid from 1600 K. An interesting comparison is also made with the overcooled liquid at 800 K, where solidlike and liquidlike features do coexist. At variance with previous ab initio calculations, we have been able to produce a good amorphous sample without introducing ad hoc moves of atoms, favoring a preselected distribution of point defects. Our results are in rather good agreement with the overall structural properties of a-GaAs, as deduced from experiments, and provide a detailed microscopic characterization of such a material. © 1994 The American Physical Society.
Molteni, C., Colombo, L., Miglio, L. (1994). Structure and properties of amorphous gallium-arsenide by tight-binding molecular-dynamics. PHYSICAL REVIEW. B, CONDENSED MATTER, 50(7), 4371-4377 [10.1103/PhysRevB.50.4371].
Structure and properties of amorphous gallium-arsenide by tight-binding molecular-dynamics
MIGLIO, LEONIDA
1994
Abstract
We present and discuss the room-temperature structural, vibrational, and electronic properties of a-GaAs, as obtained by a tight-binding molecular-dynamics quenching of the liquid from 1600 K. An interesting comparison is also made with the overcooled liquid at 800 K, where solidlike and liquidlike features do coexist. At variance with previous ab initio calculations, we have been able to produce a good amorphous sample without introducing ad hoc moves of atoms, favoring a preselected distribution of point defects. Our results are in rather good agreement with the overall structural properties of a-GaAs, as deduced from experiments, and provide a detailed microscopic characterization of such a material. © 1994 The American Physical Society.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.