Abstract: 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 equilibrium properties of and AlAs such as Lattice constants, cohesive energies and Bulk modulus are in agreement with experimentally found values within reasonable percentage errors.
Keywords: bcc, bcc, bulk modulus, cohesive energy, crystalline structure, DFT, fcc, ground state, lattice-constant, simple cubic, and total energy.
[1]. Blum, V., Gehrke R, Hanke F, Havu P, Havu V, Ren X, Reuter K, Scheffler M. Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications, 180, 2175-2196, (2009).
[2] Streetman, B.G., Banerjee, S.K., Solid State Devices 6th ed. Pearson Education, Inc, New Jersey, 2006.
[3] Madelung, O., (ed.), Landolt-Börnstein, Semiconductor, Physics of II-IV and I-VII Compounds, Semi-magnetic Semiconductors, New Series, Group III, V.17 , Springer, Berlin, 1982.
[4] Jappor, H.R., Band-Structure Calculations of GaAs within Semiempirical Large Unit Cell Method E.J.S.R. Vol.59 No.2 (2011), pp.264-275.
[5] Wachowicz, E., and Kiejna, A., 2001,"Bulk and surface properties of hexagonal-close-packed Be and Mg", J. Phys.: Condens. Matter Vol.13, pp 10767- 10776.
[6] Hashim, F.S., Jappor, H.R., Al-Ammar, K.H.B., Structural and electronic properties of gallium arsenide crystal using INDO method Babylon University, 2007.
[7] Fuchs, M., Da Silva, J.L.F., Stampfl, C., Neugebauer, J., and Scheffler, M., Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation (13 pages). Phys. Rev. B 65, 245212 (2002).
[8] Giannozzi, P., Density Functional Theory for Electronic Structure Calculations Struttura della Materia Vol.1 (2005).
[9] Fiolhais, C., Nogueira, F., Marques, M., A Primer in Density Functional Theory, Springer-Verlag Berlin, 2003.
[10] Parr R. G., Yang W.. Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).