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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Material Research Bulletin

ISSN

0025-5408

e-ISSN

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Svazek periodika

61

Číslo periodika v rámci svazku

Leden 2015

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

306-314

Kód UT WoS článku

000347498700049

EID výsledku v databázi Scopus

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