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Questions related from Ricardo Tadeu Maia
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
05 August 2024 8,823 1 View
Hello, everyone. I have been using Quantum Espresso to do some calculations, and I noticed something in the output of the process. I use normally QE in Windows10, but I installed Ubuntu via WSL...
14 December 2023 7,863 5 View
Hello all. I work with Organic-Inorganic Perovskite CH3NH3PbI3. There are papers describing the energies of Highest Occupied Molecular Orbitals (HOMO) and Lowest Unoccupied Molecular Orbitals...
06 September 2023 8,229 2 View
I saw many examples, in classes, videos or tutorials, of creating a profile file of an XRD instrument, for Rietveld Refinement. But I did not understand how the standards are used to do this. I...
05 August 2023 9,451 4 View
I am looking for ab initio methods that can estimate Electron Affinity from a material. Is there any methodology, or software that can calculate it? Quantum Espresso? Gaussian?
07 November 2022 6,524 1 View
Hi everyone. I've been trying to do calculations of Density Functional Theory in perovskites, using Quantum Espresso. However, the organic-inorganic perovskites, like CH3NH3PbI3 are making me...
31 October 2022 3,725 5 View
Hello everyone, I've bee struggling with Rietveld Refinement of this ZIF-8 MOF XRD diffractogram. The peak correspondent to 110 reflection is very asymmetric and my refinement is not good...
18 October 2022 7,797 5 View
Hello, I am studying Density Functional Theory, and how to make inputs and calculations for Quantum Espresso package. I have questions about the atomic positions of a crystal system and how...
05 October 2022 8,407 1 View
Hello, everyone. I started to do calculations of DFT using Quantum Espresso, and I had a few questions about the input files. I found tutorials in internet like...
01 January 1970 7,873 5 View
