Non Bulk Structures
How to calculate the Total DOS of Graphene
Graphene is a material that is extracted from graphite and is made up of pure carbon, one of the most important elements in nature and which we f…
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Non Bulk Structures
How to calculate the Band Structure of Graphene
Graphene is a material that is extracted from graphite and is made up of pure carbon, one of the most important elements in nature and which we…
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Non Bulk Calculations
How to do structural and electronic calculations of Graphene-based materials
We will do calculations for 3 non bulk structures: graphene, graphane and graphene oxide 1. Graphene a. Presentation • Graphene has a 2-atom he…
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Non Bulk Calculations
Phonon Calculations
Water vibrational frequencies calculation using phonon (ph.x in the QUANTUM ESPRESSO package)
In the following tutorial it is shown how to calculate frequencies of the vibrational modes of H2O with Pwscf & Phonon codes included in the Q…
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Non Bulk Calculations
Graphene electronic calculation using PWSCF (pw.x in the QUANTUM ESPRESSO package)
In the following tutorial it is shown how to calculate electronic structure of graphene with PWSCF code included in the QUANTUM ESPRESSO package…
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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