Data and post-processing scripts for Phys. Rev. Materials 3, 095001, 2019
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Charge transfer in LaVO3/LaTiO3 multilayers: Strain-controlled dimensionality of interface metallicity between two Mott insulators
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https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.095001 / https://doi.org/10.1103/PhysRevMaterials.3.095001
S. Beck, and C. Ederer

The comressed tgz archive contains jupyter notebooks (https://jupyter.org/) that will read the data produced by Quantum Espresso + 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. All input data is contained in the archive. The jupyter notebooks can be executed directly and read in the respective data from the files. The important output files for the DFT+DMFT calculations are called "observables_imp#.dat", which are read by the jupyter notebooks. To reproduce the calculations, all input files are included as well, and one can use our public DFT+DMFT code on https://github.com/materialstheory/soliDMFT as used for the publication. To calculate the spectralfunctions we use Bryan's maxent algorithm as implemented in https://bitbucket.org/lewinboehnke/maxent/src/master/. The ultra-soft pseudopotentials for the DFT calculations are taken from the GBRV library (http://www.physics.rutgers.edu/gbrv/) and the Quantum Espresso library (http://www.quantum-espresso.org/pseudopotentials).

notebooks:
- dft-LVO_LTO.ipynb: all DFT-related plots and data
- dmft-LVO_LTO.ipynb: post-processing of the DMFT calculations