Last modified: 2018-07-25
Abstract
Structural and electronic properties of BeSe1-xTexcompounds in cubic phase are investigated using the First-Principles Full Potential Linearized Augmented Plane Wave method (FP-LAPW) within the framework of the density functional theory (DFT) using the Wien 2k code package. The exchange-correlation potential is treated with the Generalized Gradient Approximation (GGA-PBE).
The calculated structural properties of previous compounds are in reasonable agreement with available Vegard's law values. We have also carried out the calculation of the electronic band structure for BeSe1-xTexalloys. Therefore, they have a direct band gap. A reasonable agreement is found in comparing our results with Vegard's law values.
It should be noted that's our compounds are predicted to be a promising tools for novel materials: Nano and optoelectronic devices, especially for quantum well lasers.