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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

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

Publication year

2010

Confidentiality

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

Name of the periodical

Journal of Solid State Chemistry

ISSN

0022-4596

e-ISSN

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Volume of the periodical

183

Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

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UT code for WoS article

000278750100013

EID of the result in the Scopus database

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