Detailed DFT studies of the electronic structure and optical properties of KBaMSe3 (M = As, Sb)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23210%2F15%3A43925974" target="_blank" >RIV/49777513:23210/15:43925974 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/49777513:23640/15:43925974

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jallcom.2015.04.181" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2015.04.181</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2015.04.181" target="_blank" >10.1016/j.jallcom.2015.04.181</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Detailed DFT studies of the electronic structure and optical properties of KBaMSe3 (M = As, Sb)

Popis výsledku v původním jazyce

Bonding nature as well as the electronic band structure, electronic charge density and optical properties of KBaMSe3 (M = As, Sb) compounds have been calculated using a full-potential augmented plane wave (FPLAPW) method within the density functional theory. The exchange-correlation potential was handled with LDA and PBE-GGA approximations. Moreover, the Engel-Vosko generalized gradient approximation (EV-GGA) was also applied to improve the electronic band structure calculations. The study of band structure shows that KBaAsSe3/ KBaSbSe3 compounds have an indirect band gap of 2.08/2.10 eV which are in close agreement with the experimental data. The bonding nature has been studied as well using the electronic charge density (ECD) contour in the (1 0 1) crystallographic plane. It has been revealed that As/Sb-O atoms forms a strong covalent, while Ba-Se atoms form weak covalent bonding and the ionic bonding is mainly found between K and Ba atoms. Moreover, the complex dielectric function,

Název v anglickém jazyce

Detailed DFT studies of the electronic structure and optical properties of KBaMSe3 (M = As, Sb)

Popis výsledku anglicky

Bonding nature as well as the electronic band structure, electronic charge density and optical properties of KBaMSe3 (M = As, Sb) compounds have been calculated using a full-potential augmented plane wave (FPLAPW) method within the density functional theory. The exchange-correlation potential was handled with LDA and PBE-GGA approximations. Moreover, the Engel-Vosko generalized gradient approximation (EV-GGA) was also applied to improve the electronic band structure calculations. The study of band structure shows that KBaAsSe3/ KBaSbSe3 compounds have an indirect band gap of 2.08/2.10 eV which are in close agreement with the experimental data. The bonding nature has been studied as well using the electronic charge density (ECD) contour in the (1 0 1) crystallographic plane. It has been revealed that As/Sb-O atoms forms a strong covalent, while Ba-Se atoms form weak covalent bonding and the ionic bonding is mainly found between K and Ba atoms. Moreover, the complex dielectric function,

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

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

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Svazek periodika

644

Číslo periodika v rámci svazku

září 2015

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

6

Strana od-do

91-96

Kód UT WoS článku

000357143900015

EID výsledku v databázi Scopus

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