Title :
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
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;
Conference_Titel :
Computing, Electrical and Electronics Engineering (ICCEEE), 2013 International Conference on
Conference_Location :
Khartoum
Print_ISBN :
978-1-4673-6231-3
DOI :
10.1109/ICCEEE.2013.6633978
