Structural, Electronic and Elastic Properties of Palladium Nitride

Abstract:

A systematic theoretical study of 4d transition metal nitride, PdN has been carried out using ab initio full potential LAPW method (FP-LAPW) within the generalized gradient approximation (GGA). PdN crystallizes in zinc-blende structure, which is found to be most stable one. We have calculated the ground state properties in terms of lattice constant (a₀), Bulk modulus (B₀) and its Pressure derivative (B₀). The electronic properties such as band structure and density of states reveal that PdN is metallic in nature with large overlap of Pd-d electron at Fermi level. The elastic constant are in good agreement with previous theoretical results for zinc-blende structure.

• Periodical: Advanced Materials Research (Volume 665)
• Pages: 58-62
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.665.58
• Online since: February 2013
• Authors: Nikita Acharya, Bushra Fatima, Sunil Singh Chouhan, Sankar P. Sanyal
• Keywords: Density Function Theory (DFT), Elastic Property, Electronic Structure, Transition Metal Nitride

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