Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
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2011
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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 |
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English |
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Atomic positions Crystalline compounds Crystallographic plane Density-functional calculations Linear optical properties Bond strength (chemical) Molybdenum |
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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 |
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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 |
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http://dspace.unimap.edu.my/xmlui/handle/123456789/14008 |
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