Ab-initio calculation of structural, electronic, and optical characterizations of the intermetallic trialuminides ScAl3 compound

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012170" target="_blank" >RIV/60076658:12640/10:00012170 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Ab-initio calculation of structural, electronic, and optical characterizations of the intermetallic trialuminides ScAl3 compound

Popis výsledku v původním jazyce

We present first-principles study of the electronic and the optical properties for the intermetallic trialuminides ScAl3 compound using the full-potential linear augmented plane wave method within density-functional theory We have employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for calculating the electronic band structure and optical properties. The electronic specific heat coefficient (gamma), which is a function of density of states, can be calculated from the density of states at Fermi energy N(E-F) The N(E-F) of the phase L1(2) is found to be lower than that ofD0(22) structure which confirms the stability of L1(2) structure We found that the dispersion of the band structure of D0(22) is denser than L1(2) phase The linear optical properties were calculated The evaluations are based on calculatio

Název v anglickém jazyce

Ab-initio calculation of structural, electronic, and optical characterizations of the intermetallic trialuminides ScAl3 compound

Popis výsledku anglicky

We present first-principles study of the electronic and the optical properties for the intermetallic trialuminides ScAl3 compound using the full-potential linear augmented plane wave method within density-functional theory We have employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for calculating the electronic band structure and optical properties. The electronic specific heat coefficient (gamma), which is a function of density of states, can be calculated from the density of states at Fermi energy N(E-F) The N(E-F) of the phase L1(2) is found to be lower than that ofD0(22) structure which confirms the stability of L1(2) structure We found that the dispersion of the band structure of D0(22) is denser than L1(2) phase The linear optical properties were calculated The evaluations are based on calculatio

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Journal of Solid State Chemistry

ISSN

0022-4596

e-ISSN

—

Svazek periodika

183

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000278750100013

EID výsledku v databázi Scopus

—