Reshak, Ali Hussain and Auluck, S. and Kityk, I. V. (2011) Density Functional Calculations, Electronic Structure, and Optical Properties of Molybdenum Bimetallic Nitrides Pt2Mo3N and Pd2Mo3N. Journal of Physical Chemistry B , 115 (13). 3363-3370. ISSN 1520-5207

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The electronic band structure, origin of chemical bonds, and dispersion of linear optical susceptibilities for Pt2Mo3N and Pd2Mo3N have been investigated within the framework of density functional theory (DFT). The atomic positions of Pt2Mo3N and Pd2Mo3N crystalline compounds taken from the X-ray diffraction data (El-Himri, A.; Marrero-Lopez, D.; Nunez, P. J. Solid State Chem.2004, 177, 3219) were optimized by minimization of the forces acting on the atoms using a full potential linear augmented plane wave (FLAPW) method. We employed the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE). The DFT calculations show that these compounds have metallic origin with strong orbital hybridization near the Fermi energy level (EF). The calculated density of states (DOS) at the Fermi energy (EF) is about 1.83 and 1.02 states/Ry cell, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 0.32 and 0.18 mJ/mol-K2 for Pt2Mo3N and Pd2Mo3N, respectively. The Fermi surface of Pt2Mo3N (Pd2Mo3N) is composed of three (five) sheets. The bonding features of the compounds are analyzed using the electronic charge density contour in the (110) crystallographic plane. The linear optical properties are calculated with and without the Drude term.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s American Chemical Society.
Subjects: Chemistry
Chemistry > Physical Chemistry
Depositing User: Mr. Abhishek Yadav
Date Deposited: 22 Nov 2012 08:23
Last Modified: 22 Nov 2012 08:23

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