The calculation of the structural, mechanic and electronic properties of NaIn, NaTl, Na-As, K-As and Rb-As compounds with ab initio method

In this study, all calculations were performed using the LDA and/or GGA approximation based on density functional theory. The structural, electronic, elastic, and dynamic properties (phonon dispersion) of NaIn and NaTl Zintl compounds in B2 and B32 structures were investigated. Also, the structural, electronic, and elastic properties of the Na-As, K-As and Rb-As alkali pnictides in NaP, LiAs, AuCu, MgCu2, Na3As, Cu3P, Li3Bi, A5B4, A3B7-I, A3B7-II, ?-Na3P11, A3B11 phases were analyzed in detail. Again, some fundamental physical quantities such as probable phase transition pressures, band structures, elastic constants, shear modulus, Youngs modulus, Poisson?s ratio and anisotropy values of the investigated compounds were computed and interpreted. The obtained results were compared with the existing experimental and other theoretical ones.Key Words : DFT, NaIn, NaTl, Na-As, K-As, Rb-As