Electronic Calculations of Sno2 Using Gga+U With Different Pseudopotentials and Relativistic Treatment

Abstract

  The most complicated calculation in Density Functional Theory (DFT) is for exchange and correlation potential. In this work “Generalized Gradient Approximation, Perdew-Burke-Ernzerhof and Local density approximation along with Hubbard parameter U functionals are used for exchange and correlation potential approximation.  The suitable pseudopotential and Hubbard U value for SnO₂ calculation are detected computationally so that the results can be used for further calculation of electronic properties like lattice constant, band plot, TDOS and PDOS plots, magnetic properties etc. From these calculations ultra-soft pseudopotential with Schrodinger relativistic treatment having Hubbard U values Up =7eV and U_d =9eV improved the electronic properties. Utilizing these parameters, the calculated band gap is 3.628 eV with 0.77% of difference in comparison with the experimental data. Then the   results from the TDOS and PDOS plots are discussed  and analyzed. Symmetry nature of TDOS shows SnO₂ has no magnetic behavior.