Electronic properties of Y-247 ceramic via computational method

Y 2 Ba 4 Cu 7 O x (Y-247) is one of the phases that came from the YBCO superconductor family. The superconductor has been studied through the computational method by applying the Density Functional Theory (DFT) via the first principles study. The structural of the pure Y-247 have been constructed in the Material Studios software and the electronic properties of the material were calculated and optimized using Generalized Gradient Approximation Perdrew Burke Ernzerhof (GGA PBE) and Local Density Approximation (LDA) exchanged correlation with OTFG Ultrasoft. From the band structure analysis, the pure Y-247 pseudogap observe above the fermi level and overlapped from the valance band to the conduction band. It is also shown that the conduction band and valence band overlapped each other for other phases, showing the conducting properties of the structure. Different pseudogap shown for both of the exchange correlation due to overbinding in GGA exchange correlation. Different phases for YBCO family shown difference in pseudogap due to the temperature dependance for each phases. For density of states, copper 3d orbital state and oxygen 2p state shows important role to maintaining the superconducting properties with electron-hole migration concept.