Data and post-processing scripts for Phys.Rev.B 100, 085146 (2019) -------------------------------------------------------------------------------- DFT+DMFT study of oxygen vacancies in a Mott insulator -------------------------------------------------------------------------------- DOI: 10.1103/PhysRevB.100.085146 J. Souto-Casares, N. A. Spaldin, C. Ederer -------------------------------------------------------------------------------- Abstract: Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators, these additional electrons can induce a metal-insulator transition (MIT), fundamentally altering the electronic properties of the system. Here we study the effect of oxygen vacancies in LaTiO3, a prototypical Mott insulator close to the MIT. We show that the introduction of oxygen vacancies creates a vacancy-related band immediately below the partially filled Ti-t 2g bands. We study the effect of this additional band on the Mott MIT using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), employing a minimal correlated subspace consisting of effective Ti-t 2g orbitals plus an additional Wannier function centered on the vacancy site. We find that the Mott insulating state in LaTiO 3 is robust to the presence of the vacancy band, which remains fully occupied even in the presence of a local Coulomb repulsion, and therefore does not cause a doping of the Mott insulator -------------------------------------------------------------------------------- The compressed tar archive contains a jupyter notebook (https://jupyter.org/) that will read the data produced by VASP, wannier90, and the triqs DMFT framework (https://triqs.github.io/triqs/2.1.x/) and post-process it to the figures found in our publication, after proper redirection of the paths to the needed output files. All input data is also contained in the archives. Note: Due to license reasons we had to remove all VASP POTCAR files. Figure 1 was done using the visualization program VESTA with a light Inkscape postprocessing to highlight the oxygen vacancy sites. Figure 2(c) was also done using VESTA; the representation of the oxygen vacancy wannier function was plotted from an xsf file produced by Wannier90. Basic workflow: -1-DFT calculation: VASP + Wannier90 to create a wannier90_hr.dat file, containing the tight-binding-like Hamiltonian of the correlated orbitals (Ti-t2g or Ti-t2g+OV). VASP bandstructure is extracted from the output files using the script bands.py; Wannier90 DOS files are calculated individually and later manipulated with the script merge_wannier_dos.py. -2-DMFT calculation: Use the Wannier90 converter to create the h5 input file. Define the DMFT calculation on the param.py file, and run dmft_cthyb.py. The main output files are called 'observables_imp#.dat'. To calculate the spectral functions we use Bryan's maxent algorithm as implemented in https://bitbucket.org/lewinboehnke/maxent/src/master. --------------------------------------------------------------------------------