Theoretical calculations for MUO3 (M = Na; K; Rb): DFT U study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922640" target="_blank" >RIV/49777513:23640/14:43922640 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jorganchem.2014.05.006" target="_blank" >http://dx.doi.org/10.1016/j.jorganchem.2014.05.006</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jorganchem.2014.05.006" target="_blank" >10.1016/j.jorganchem.2014.05.006</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical calculations for MUO3 (M = Na; K; Rb): DFT U study

Popis výsledku v původním jazyce

The energy band structure, density of states and electronic charge density for MUO3 (M ? Na; K; Rb) compound has been inspected in support of density functional theory (DFT). We have employed the GGA + U to treat the exchange correlation potential by solving KohneSham equations. It is well known that density functional theory underestimates band gaps of materials which have highly localized valence electrons. On the other hand, the predictions of electronic properties of materials, which do not have localized band near the band gap, by DFT are not accurate enough as well. The effect of electronic correlation on properties of MUO3 (M ? Na; K; Rb) compound is theoretically studied in this paper. The calculations show that the investigated compounds are semiconductor with direct/indirect energy gap of about 4.466, 4.652 and 4.326 eV for NaUO3 KUO3 and RbUO3, respectively. The density of states expresses that valence band is mostly dominated by U-s/p/f and O-p states. While the conduction

Název v anglickém jazyce

Theoretical calculations for MUO3 (M = Na; K; Rb): DFT U study

Popis výsledku anglicky

The energy band structure, density of states and electronic charge density for MUO3 (M ? Na; K; Rb) compound has been inspected in support of density functional theory (DFT). We have employed the GGA + U to treat the exchange correlation potential by solving KohneSham equations. It is well known that density functional theory underestimates band gaps of materials which have highly localized valence electrons. On the other hand, the predictions of electronic properties of materials, which do not have localized band near the band gap, by DFT are not accurate enough as well. The effect of electronic correlation on properties of MUO3 (M ? Na; K; Rb) compound is theoretically studied in this paper. The calculations show that the investigated compounds are semiconductor with direct/indirect energy gap of about 4.466, 4.652 and 4.326 eV for NaUO3 KUO3 and RbUO3, respectively. The density of states expresses that valence band is mostly dominated by U-s/p/f and O-p states. While the conduction

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

—

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

Journal of Organometallic chemistry

ISSN

0022-328X

e-ISSN

—

Svazek periodika

766

Číslo periodika v rámci svazku

01.09.2014

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

12

Strana od-do

22-33

Kód UT WoS článku

000338935600003

EID výsledku v databázi Scopus

—