nelsyeung / half-metals-analysis

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Half-metals analysis

Code for analysing half metallicity of compounds using Density of States (DOS) and Bloch Spectral Function (BSF) data. It also includes generation of compounds with different concentrations with a starting potential and a Self-Consistent Field (SCF) input file for use with the Munich Spin Polarised Relativistic Korringa-Kohn-Rostoker (SPRKKR) package. It can also generate DOS and BSF input files.

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License:MIT License


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Language:Python 100.0%