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Electronic and mechanical properties of the PdN: A first‐principles study
Author(s) -
Deligoz E.,
Colakoglu K.,
Ciftci Y. O.
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945578
Subject(s) - bulk modulus , wurtzite crystal structure , debye model , density functional theory , condensed matter physics , materials science , shear modulus , charge density , electronic structure , anisotropy , chemistry , computational chemistry , physics , composite material , zinc , quantum mechanics , metallurgy
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.