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Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Auluck, S., Kityk, I. V.
Format: Article
Language:English
Published: American Chemical Society 2011
Subjects:
Atomic positions
Crystalline compounds
Crystallographic plane
Density-functional calculations
Linear optical properties
Bond strength (chemical)
Molybdenum
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/14008
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spelling my.unimap-140082011-10-04T12:03:02Z Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N Ali Hussain, Reshak, Prof. Dr. Auluck, S. Kityk, I. V. Atomic positions Crystalline compounds Crystallographic plane Density-functional calculations Linear optical properties Bond strength (chemical) Molybdenum Link to publisher's homepage at http://www.acs.org/ The electronic band structure, origin of chemical bonds, and dispersion of linear optical susceptibilities for Pt2Mo3N and Pd 2Mo3N have been investigated within the framework of density functional theory (DFT). The atomic positions of Pt2Mo 3N 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 (E F). 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 Pd 2Mo3N, respectively. The Fermi surface of Pt 2Mo3N (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. 2011-10-04T12:03:02Z 2011-10-04T12:03:02Z 2011-04-07 Article Journal of Physical Chemistry B, vol. 115 (13) , 2011, pages 3363-3370 1520-6106 http://pubs.acs.org/doi/abs/10.1021/jp1116382 http://hdl.handle.net/123456789/14008 en American Chemical Society
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Atomic positions
Crystalline compounds
Crystallographic plane
Density-functional calculations
Linear optical properties
Bond strength (chemical)
Molybdenum
spellingShingle Atomic positions
Crystalline compounds
Crystallographic plane
Density-functional calculations
Linear optical properties
Bond strength (chemical)
Molybdenum
Ali Hussain, Reshak, Prof. Dr.
Auluck, S.
Kityk, I. V.
Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
description Link to publisher's homepage at http://www.acs.org/
format Article
author Ali Hussain, Reshak, Prof. Dr.
Auluck, S.
Kityk, I. V.
author_facet Ali Hussain, Reshak, Prof. Dr.
Auluck, S.
Kityk, I. V.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
title_short Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
title_full Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
title_fullStr Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
title_full_unstemmed Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
title_sort density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides pt2mo3n and pd2mo3n
publisher American Chemical Society
publishDate 2011
url http://dspace.unimap.edu.my/xmlui/handle/123456789/14008
_version_ 1643790829067698176
score 13.214268

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