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defect-physics

Here are 5 public repositories matching this topic...

teocobos / gan-defect-modelling

First-principles modelling of native defects and electronic properties in GaN.

dft first-principles vasp density-functional-theory gan cp2k electronic-structure semiconductors materials-modelling point-defects gallium-nitride computational-materials-science defect-physics charged-defects iii-v-semiconductors

Updated Aug 31, 2026
Python

teocobos / inp-defect-modelling

First-principles modelling of native defects and electronic properties in InP.

dft first-principles vasp density-functional-theory semiconductor-physics cp2k electronic-structure inp materials-modelling point-defects computational-materials-science defect-physics charged-defects iii-v-semiconductors indium-phosphide

Updated Aug 31, 2026
Python

teocobos / gaas-defect-modelling

First-principles modelling of native defects and electronic properties in GaAs.

dft first-principles vasp density-functional-theory cp2k electronic-structure semiconductors gaas materials-modelling point-defects computational-materials-science defect-physics charged-defects iii-v-semiconductors gallium-arsenide

Updated Aug 31, 2026
Python

daiqho / Role-of-Aluminum-doping-in-Anatase-to-Rutile-phase-transformation

Paper describing the role of Aluminum in TiO₂ synthesis, especially in making the phase transition from Anatase to Rutile structure

electronic-structure-calculations thermodynamic-properties tio2-phase-transformation defect-physics aluminum-in-tio2-phase-transition

Updated Dec 2, 2024

teocobos / gasb-defect-modelling

First-principles modelling of native defects and electronic properties in GaSb.

dft first-principles vasp density-functional-theory cp2k electronic-structure semiconductors materials-modelling point-defects computational-materials-science defect-physics gasb charged-defects iii-v-semiconductors gallium-antimonide

Updated Aug 31, 2026
Python

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