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

Result code in 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>
Alternative codes found
RIV/49777513:23640/15:43925974
Result on the web
<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>

Result language
angličtina
Original language name
Detailed DFT studies of the electronic structure and optical properties of KBaMSe3 (M = As, Sb)
Original language description
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,
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
—

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

Similar results(10)