We have studied the effect of relaxation of the second-nearest neighbors (NNN's) in GaAsySb1-y alloys by introducing a simple model which takes into account the difference in volume among the various configurations of the basic cluster. Using state-of-the-art density-functional theory, the ground-state properties of five different ordered structures have been calculated. It has been found that none of them is thermodynamically stable. Fixing the NNN overestimates by about 50% the strain energy and gives a miscibility gap of the disordered alloy larger than experiment, while upon relaxing the NNN excellent agreement with experiment is obtained
Qteish, A., Motta, N., Balzarotti, A. (1989). Effect of relaxation of the second nearest neighbors on the thermodynamic properties of semiconducting alloys: application to GaAsySb1-y, 39, 5987-5997 [10.1103/PhysRevB.39.5987].
Effect of relaxation of the second nearest neighbors on the thermodynamic properties of semiconducting alloys: application to GaAsySb1-y
BALZAROTTI, ADALBERTO
1989-01-01
Abstract
We have studied the effect of relaxation of the second-nearest neighbors (NNN's) in GaAsySb1-y alloys by introducing a simple model which takes into account the difference in volume among the various configurations of the basic cluster. Using state-of-the-art density-functional theory, the ground-state properties of five different ordered structures have been calculated. It has been found that none of them is thermodynamically stable. Fixing the NNN overestimates by about 50% the strain energy and gives a miscibility gap of the disordered alloy larger than experiment, while upon relaxing the NNN excellent agreement with experiment is obtainedI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
