NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885153" target="_blank" >RIV/60076658:12520/13:43885153 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68407700:21220/14:00209003

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0925838813018434" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0925838813018434</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2013.07.208" target="_blank" >10.1016/j.jallcom.2013.07.208</a>

Jazyk výsledku

angličtina

Název v původním jazyce

NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties

Popis výsledku v původním jazyce

The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder local density approximation,Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation potential. The investigation of band structures and density of states elucidates that Engle Vasko Generalized Gradient Approximation shows close agreement to the experimental data. The calculated valence charge density shows pure ionic nature of Au-Au bond. It becomes partially covalent when Au is connected with two Na atoms. The linear optical susceptibilities of chicken-wire-like NaAuS semiconductor are calculated so as to obtain further insight into the electronic properties. The uniaxial anisotropy is -0.0005, indicating the strong anisotropy of the dielectric function in the N

Název v anglickém jazyce

NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties

Popis výsledku anglicky

The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder local density approximation,Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation potential. The investigation of band structures and density of states elucidates that Engle Vasko Generalized Gradient Approximation shows close agreement to the experimental data. The calculated valence charge density shows pure ionic nature of Au-Au bond. It becomes partially covalent when Au is connected with two Na atoms. The linear optical susceptibilities of chicken-wire-like NaAuS semiconductor are calculated so as to obtain further insight into the electronic properties. The uniaxial anisotropy is -0.0005, indicating the strong anisotropy of the dielectric function in the N

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

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

—

Svazek periodika

582

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

6

Strana od-do

6-11

Kód UT WoS článku

000325468100002

EID výsledku v databázi Scopus

—