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

The result's identifiers

  • 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>

Alternative languages

  • 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

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BE - Theoretical physics

  • OECD FORD branch

Result continuities

  • 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)

Others

  • Publication year

    2015

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Material Research Bulletin

  • ISSN

    0025-5408

  • e-ISSN

  • Volume of the periodical

    61

  • Issue of the periodical within the volume

    Leden 2015

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    9

  • Pages from-to

    306-314

  • UT code for WoS article

    000347498700049

  • EID of the result in the Scopus database