Abstract: We describe in this article the techniques developed for the robust treatment of the static energy versus volume theoretical curve in…
Read moreElias Assmann Vienna University of Technology, Institute for Solid State Physics WIEN2013@PSU, Aug 14 To down…
Read moreMAGNDATA: A Collection of magnetic structures with portable cif-type files Reference: http://webbdcrista1.ehu.es/magndata/index.ph…
Read moreMatteo Cococcioni University of Minnesota Outline • Brief introduction to some of DFT most notable failures • The Hubbard model •…
Read moreMethods available in WIEN2k for the treatmentof exchange and correlation effects F. Tran Institute of Materials Chemistry Vienna …
Read moreAll DFT results presented in this work have been obtained within the FP-(L)APW+lo method (cf. Chapter 3) as implemented in the WIEN2k code. Besides…
Read moreCalculation of Born effective charge of GaAs For the calculation of Born effective charge of As in GaAs one of the 4 As atoms has been displaced …
Read moreSpontaneous Polarization in BaTiO3 BaTiO3 is a ferroelectric material that exhibits a spontaneous polarization. For the calculation of spontaneou…
Read moreThe first step for a DMFT calculation is to provide the necessary input based on a DFT calculation. We will not review how to do the DFT calculatio…
Read moreStructure of DFTTools Reference: https://triqs.ipht.cnrs.fr/applications/dft_tools/basicnotions/structure.html?highlight=wien2k The central…
Read moreHello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
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