Density Functional Calculations, Electronic Structure, and Optical Properties of Molybdenum Bimetallic Nitrides Pt(2)Mo(3)N and Pd(2)Mo(3)N

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43882131" target="_blank" >RIV/60076658:12640/11:43882131 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp1116382" target="_blank" >http://dx.doi.org/10.1021/jp1116382</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp1116382" target="_blank" >10.1021/jp1116382</a>

Result language
angličtina
Original language name
Density Functional Calculations, Electronic Structure, and Optical Properties of Molybdenum Bimetallic Nitrides Pt(2)Mo(3)N and Pd(2)Mo(3)N
Original language description
The electronic band structure, origin of chemical bonds, and dispersion of linear optical susceptibilities for Pt(2)Mo(3)N and Pd2Mo3N have been investigated within the framework of density functional theory (DFT). The atomic positions of Pt(2)Mo(3)N andPcI2Mo3N crystalline compounds taken from the X-ray diffraction data (El-Hiinri, 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 (E(F)) is about 1,83 and 1.02 states/Ry cell, and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 0.32 and 0.18 mJ/mol-K(2)
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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