Influence of different exchange correlation potentials on band structure and optical constant calculations of ZrGa2 and ZrGe2 single crystals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885113" target="_blank" >RIV/60076658:12520/13:43885113 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0927025613002280" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0927025613002280</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2013.04.056" target="_blank" >10.1016/j.commatsci.2013.04.056</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Influence of different exchange correlation potentials on band structure and optical constant calculations of ZrGa2 and ZrGe2 single crystals

Popis výsledku v původním jazyce

The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. We have employed different approximations for the exchange correlation potentials, namely: LDA, GGA and EVGGA, and insignificant effecton the band structure and the density of states were found. Calculations show that there is a significant difference in the band dispersion with replacement of Ga by Ge that is attributed to the fact that in the ZrGe2 compound Zr atom is situated at 4c site and two Ge atoms are situated at 4c site. Whereas for ZrGa2 compound Zr is located at 4g site and the three Ga atoms are situated at 4h, 2c and 2a sites, respectively. There exists strong hybridization between the states. Moving from ZrGa2 to ZrGe2 has significant influence on the magnitudes and the peak positions of states. The optical properties of the two compounds were studied and analyzed.

Název v anglickém jazyce

Influence of different exchange correlation potentials on band structure and optical constant calculations of ZrGa2 and ZrGe2 single crystals

Popis výsledku anglicky

The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. We have employed different approximations for the exchange correlation potentials, namely: LDA, GGA and EVGGA, and insignificant effecton the band structure and the density of states were found. Calculations show that there is a significant difference in the band dispersion with replacement of Ga by Ge that is attributed to the fact that in the ZrGe2 compound Zr atom is situated at 4c site and two Ge atoms are situated at 4c site. Whereas for ZrGa2 compound Zr is located at 4g site and the three Ga atoms are situated at 4h, 2c and 2a sites, respectively. There exists strong hybridization between the states. Moving from ZrGa2 to ZrGe2 has significant influence on the magnitudes and the peak positions of states. The optical properties of the two compounds were studied and analyzed.

Druh

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

CEP obor

BH - Optika, masery a lasery

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)

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

78

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

134-139

Kód UT WoS článku

000321698700020

EID výsledku v databázi Scopus

—