Band structure, density of states, and crystal chemistry of ZrGa2 and ZrGa3 single crystals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885171" target="_blank" >RIV/60076658:12520/13:43885171 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S092583881202381X" target="_blank" >http://www.sciencedirect.com/science/article/pii/S092583881202381X</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2012.12.138" target="_blank" >10.1016/j.jallcom.2012.12.138</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Band structure, density of states, and crystal chemistry of ZrGa2 and ZrGa3 single crystals

Popis výsledku v původním jazyce

Using FP-LAPW Method we have performed calculations of the band structure of the ZrGa2 and ZrGa3 crystals. The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. We have explored different approximations using three kinds of exchange-correlation potentials on the electronic structure and we concluded that there is insignificant influence on the band structure and the density of states. It is clear that there exists a difference in the band dispersion with one move from ZrGa2 to ZrGa3 that is attributed to the fact that ZrGa2 has four formula per unit cell (Z = 4) while ZrGa3 has two formula per unit cell (Z = 2). Despite some similarity in the crystallochemistry of ZrGa2 to ZrGa3 some differences are observed in the band structure dispersion. There is a strong hybridization between the states. The interaction of charges between Zr and Ga atoms is due to the strong hybridization, and the covalent bond arises due to the degre

Název v anglickém jazyce

Band structure, density of states, and crystal chemistry of ZrGa2 and ZrGa3 single crystals

Popis výsledku anglicky

Using FP-LAPW Method we have performed calculations of the band structure of the ZrGa2 and ZrGa3 crystals. The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. We have explored different approximations using three kinds of exchange-correlation potentials on the electronic structure and we concluded that there is insignificant influence on the band structure and the density of states. It is clear that there exists a difference in the band dispersion with one move from ZrGa2 to ZrGa3 that is attributed to the fact that ZrGa2 has four formula per unit cell (Z = 4) while ZrGa3 has two formula per unit cell (Z = 2). Despite some similarity in the crystallochemistry of ZrGa2 to ZrGa3 some differences are observed in the band structure dispersion. There is a strong hybridization between the states. The interaction of charges between Zr and Ga atoms is due to the strong hybridization, and the covalent bond arises due to the degre

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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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

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

—

Svazek periodika

556

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

7

Strana od-do

259-265

Kód UT WoS článku

000315183600040

EID výsledku v databázi Scopus

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