Effects of antimony-doped on barium-site of ybco-123 using density functional theory via first principle study / Nurhafizhah Mohd Razali

The effect of Antimony, Sb doped on Barium, Ba site of YBa2-xSbxCu308
superconductor have been studied using density functional theory via first principle
study. The superconducting properties were investigated in computer simulation. The
computer simulation used to determine the crystalline structure, band structure, density
of states, the electron density and bond length between the Cu-O chain and CU02 plane.
Generally, the YBa2-xSbxCu308 has orthorhombic crystal structure since the value of a,
band c are not same. From the band structure, the largest band gap is when x = 0.5000
where the band gap is slowly increasing between conduction band and valence band.
Next, in the density of states, the electrons are more concentrated towards Fermi level.
In the electron density differences and bond length, the effect of electron contribution
by Cu and 0 were observed. From all result above, the obvious modification happened
when the concentration of Sb is x = 0.5000. From the observation when the
concentration is x = 0.5000, the YBa2-xSbxCu308 is over-doped with Antimony.