Ab initio method study of ionic conductor CaF2

Author

Osman, Nodar ; Bilal, Gamar Alanbia ; Osman, Nodar ; Ayuel, Karlo ; Adllan, Alwaleed

Author_Institution

Dept. of Phys., Alzaim Alazhari Univ., Khartoum, Sudan

fYear

2013

Firstpage

437

Lastpage

440

Abstract

CaF₂, fluorite, is a prime candidate for solid state electrolytes used in batteries could replaced of SiO₂ in metal-oxide semiconductor (MOS) technology. Using Ab initio density functional theory (DFT) method corrected by plane augmented waves (PAW) and ultra soft pseudopotential, the structural, electronic, lattice constant, band gap, density of states in addition to thermal and optical properties have been investigated. The results have a good agreement with the experimental data.

Keywords

APW calculations; ab initio calculations; calcium compounds; crystal structure; density functional theory; energy gap; ionic conductivity; lattice constants; phonon dispersion relations; pseudopotential methods; specific heat; CaF₂; PAW; ab initio density functional theory; band gap; density-of-states; electronic properties; fluorite; ionic conductor; lattice constant; optical properties; plane augmented waves; structural properties; thermal properties; ultrasoft pseudopotential method; Approximation methods; Dispersion; Educational institutions; Lattices; Phonons; Solids; Temperature; Abinitio; CaF2; DFT; lattice constant; optical property; thermal property;

fLanguage

English

Publisher

ieee

Conference_Titel

Computing, Electrical and Electronics Engineering (ICCEEE), 2013 International Conference on

Conference_Location

Khartoum

Print_ISBN

978-1-4673-6231-3

Type

conf

DOI

10.1109/ICCEEE.2013.6633978

Filename

6633978