Electronic and mechanical properties of the PdN: A first-principles study

Deligoz E., Colakoglu K., Ciftci Y.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, vol.247, no.9, pp.2155-2160, 2010 (SCI-Expanded) identifier identifier


The structural, electronic, and mechanical properties of 4d transition-metal mononitride, PdN, are investigated using the norm-conserving pseudopotentials within the local density approximation in the framework of the density-functional theory. We have considered four different crystal structures of PdN: (i) zinc-blende (ZB), (ii) rock-salt, (iii) cesium chloride, and (iv) wurtzite, and we have found the most stable structure to be ZB. The elastic constants, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, Young's modulus, shear modulus, Debye temperature, longitudinal, transverse, and average sound velocities are calculated for the most stable structure. Charge distributions and density of states are reported to understand the bonding character in the stable phases. The obtained results are compared with the other available theoretical data. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim