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Phonopy Code
How to calculate the Phonon Band Structure using the Phonopy code
Phonopy code is developped to calculate the phonon and thermal properties plus some other functionalities. To install the code click on the followi…
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Thermal Calculations
How to install Phonopy Code to calculate Phonon and Thermal properties
Phonopy code is developped to calculate the phonon and thermal properties plus some other functionalities. To install the code we need to use th…
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Doping and Alloying Calculations
How to determine all the different configurations when doing alloying or doping
When we want to do alloying by substituting atoms by other atoms we find that there will be many configurations of substitutions which lead to …
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Non Bulk Structures
How to create the structure of 14 atom nanoparticle
Nanoparticle is a 3D particle which has dimension between 1 and 100 nanometers with different shapes like cubic. Even particle with less than 1 nm d…
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My Scripts
How to create the magnetic structures of 3 types (I, II and III) of orthorhombic perovskite structure using standard script (Under test)
t's very difficult to create the magnetic structure of different types. I have developped 3 scripts which make the operation automatic and ne…
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Polarization Calculations
How to calculate the Spontaneous Polarization (Tutorial 1) using script (Under test)
Spontaneous Polarization in BaTiO3 BaTiO3 is a ferroelectric material that exhibits a spontaneous polarization. For the calculation of spontaneous…
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My Scripts
How to create the magnetic structures of 3 types (I, II and III) of AB-fcc structure using Standard script (Under test)
It's very difficult to create the magnetic structure of different types. I have developped 3 scripts which make the operation automatic and needs…
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Polarization Calculations
Tutorial 5: Weyl points characterization in TaAs
In this tutorial, we calculate the chirality of Weyl points (using WIEN2K density functional package) pr…
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Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
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