First principles study on the structural, electronic, and elastic properties of Na-As systems

作者：Ozisik H B; Colakoglu K; Deligoz E; Ozisik H^*

来源：Solid State Communications, 2011, 151(19): 1349-1354.

DOI：10.1016/j.ssc.2011.06.019

• Mechanical properties
• Electronic band structure
• Phase transition

We have performed the first principles calculation by using the plane-wave pseudopotential approach with the generalized gradient approximation for investigating the structural, electronic, and elastic properties Na-As systems (NaAs in NaP, LiAs and AuCu-type structures, NaAs(2) in MgCu(2)-type structure, Na(3)As in Na(3)As, Cu(3)P and Li(3)Bi-type structures, and Na(5)As(4) in A(5)B(4)-type structure). The lattice parameters, cohesive energy, formation energy, bulk modulus, and the first derivative of bulk modulus (to fit to Murnaghan's equation of state) of the related structures are calculated. The second-order elastic constants and the other related quantities such as Young's modulus, shear modulus, Poisson's ratio, sound velocities, and Debye temperature are also estimated.

• 出版日期2011-10