Electrical transport properties of potassium germanide tungstates (K10Ge18WO4): A theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43923957" target="_blank" >RIV/49777513:23640/14:43923957 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2014.03.014" target="_blank" >http://dx.doi.org/10.1016/j.solidstatesciences.2014.03.014</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2014.03.014" target="_blank" >10.1016/j.solidstatesciences.2014.03.014</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electrical transport properties of potassium germanide tungstates (K10Ge18WO4): A theoretical study

Popis výsledku v původním jazyce

The total and partial density of states, electronic charge density and optical properties of the monoclinic structure K10Ge18WO4 compound have been investigated using a full relativistic version of the fullpotential augmented plane-wave method based on the density functional theory, within local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA). Density of states discloses the semiconductor nature of the calculated compound. There exists a strong hybridization between K-p and K-s,W-d and O-p, W-f and K-p. The analysis of the chemical bonding shows that the bonding possesses strong covalent nature. The dielectric optical properties were also calculated and discussed in detail. The electrical transport coefficients of the under observation compound have been investigated using the density functional theory calculation within EVGGA.

Název v anglickém jazyce

Electrical transport properties of potassium germanide tungstates (K10Ge18WO4): A theoretical study

Popis výsledku anglicky

The total and partial density of states, electronic charge density and optical properties of the monoclinic structure K10Ge18WO4 compound have been investigated using a full relativistic version of the fullpotential augmented plane-wave method based on the density functional theory, within local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA). Density of states discloses the semiconductor nature of the calculated compound. There exists a strong hybridization between K-p and K-s,W-d and O-p, W-f and K-p. The analysis of the chemical bonding shows that the bonding possesses strong covalent nature. The dielectric optical properties were also calculated and discussed in detail. The electrical transport coefficients of the under observation compound have been investigated using the density functional theory calculation within EVGGA.

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

2014

Kód důvěrnosti údajů

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

Název periodika

Solid State Sciences

ISSN

1293-2558

e-ISSN

—

Svazek periodika

32

Číslo periodika v rámci svazku

červen 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

26-34

Kód UT WoS článku

000336826800005

EID výsledku v databázi Scopus

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