Computations of the Ground State Cohesive Properties Of Alas Crystalline Structure Using Fhi-Aims Code

G.S.M. Galadanci
2013 IOSR Journal of Applied Physics  
A density functional theory codes FHI-aims is used to investigate the material properties of AlAs bulk crystalline structures. The code has several input parameters or variables some of which should be optimized. In the FHI-aims code we study different phases of AlAs crystalline structure and the ground state cohesive properties of the most stable structure of AlAs was computed within GGA and LDA of the density-functional theory. The results of computations shows that the ground state
more » ... m properties of and AlAs such as Lattice constants, cohesive energies and Bulk modulus are in agreement with experimentally found values within reasonable percentage errors.
doi:10.9790/4861-0458595 fatcat:zgkvrap52bd3tpeplwnorv5xhu