DFT+U calculation in determining structural and electronic properties of YBa2Cu3O7-d

• Published in: AIP Conference Proceedings
• Main Author: Saipuddin S.F.; Hashim A.; Samat M.H.; Suhaimi N.E.; Taib M.F.M.
• Format: Conference paper
• Language: English
• Published: American Institute of Physics Inc. 2021
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85109401528&doi=10.1063%2f5.0058262&partnerID=40&md5=404c67e801b0217f5779f8f249a11b58
• ISSN: 0094243X
• DOI: 10.1063/5.0058262

The paper investigates the effect of Hubbard U (DFT+U) addition on structural and electronic properties of YBa2Cu3O7-d superconductor. The calculation applies first principles calculation within Generalized Gradient Approximation for Perdew-Burke-Erzenhof for solids (GGA-PBEsol) functional using Density Functional Theory. Energy convergence was found at 400 eV cut-off and 4×4×1 k-point sampling. The DFT+U correction was applied on Cu 3d states at the range of U = 2, 4, 6 and 8 eV where U=2 eV shows the largest band gap difference. Using the GGA-PBEsol+U method, the structural and electronic properties of YBa2Cu3O7-d were investigated such as its lattice parameters, band structure, the density of states and atomic population. © 2021 Author(s).