First principles treatment of structural, optical, and thermoelectric properties of Li7MnN4 as electrode for a Li secondary battery

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43924095" target="_blank" >RIV/49777513:23640/15:43924095 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.materresbull.2014.10.021" target="_blank" >http://dx.doi.org/10.1016/j.materresbull.2014.10.021</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.materresbull.2014.10.021" target="_blank" >10.1016/j.materresbull.2014.10.021</a>

Result language
angličtina
Original language name
First principles treatment of structural, optical, and thermoelectric properties of Li7MnN4 as electrode for a Li secondary battery
Original language description
The electronic structure, electronic charge density and linear optical properties of the metallic Li7MnN4 compound, having cubic symmetry, are calculated using the full potential linearized augmented plane wave (FP-LAPW) method. The calculated band structure and density of states using the local density, generalized gradient and Engel-Vosko approximations, depict the metallic nature of the cubic Li7MnN4 compound. The bands crossing the Fermi level in the calculated band structure are mainly from the Mn-d states with small support of N-p states. In addition, the Mn-d states at the Fermi level enhance the density of states, which is very useful for the electronic transport properties. The valence electronic charge density depicts strong covalent bond between Mn and two N atoms and polar covalent bond between Mn and Li atoms. The frequency dependent linear optical properties like real and imaginary part of the dielectric function, optical conductivity, reflectivity and energy loss functio
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
BE - Theoretical physics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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