Determination and Optimization of Bulk Total Energy for Gallium-Arsenide (Gaas) Atom using FHI98MD Input Variables

Abstract

The Optimization of bulk total energy Calculations have been performed using the Local Density approximation for the exchange-correlation functional of Perdew Wang, within density-functional theory (DFT) for Gallium-arsenide (GaAs) atom. The optimized values obtained were used to calculate the bulk total energy of Gallium-arsenide. These calculations were performed using the Density Functional Theory method which represents the most popular technique for examining a wide range of structural and electronic properties of semiconductors and its alloys. The DFT code FHI98MD was employed for this computation which contains seventy six input parameters / variables. Some of these variables were determined and calculated while seven parameters that determine electronic convergence were successfully optimized for Local Density Approximation (LDA). Result shows that the bulk total energies of - 8.6610957 were obtained for GaAs (LDA). This result of GaAs agrees well with the value -8.0691176 Rydberg/atom obtained 1999 by Stadele et al and -8.364 Rydberg/atom obtained 2003 by Franziska Gizegoizewski.