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Found 4 papers, 2 papers with code
Optimized methodology for the calculation of electrostriction from first-principles
In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory.
Materials Science
Halide perovskites: third generation photovoltaic materials empowered by metavalent bonding
Third-generation photovoltaic (PV) materials combine many advantageous properties, including a high optical absorption together with a large charge carrier mobility, facilitated by small effective masses.
Band Gap
Materials Science
TB2J: a python package for computing magnetic interaction parameters
We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya interactions, between atoms of magnetic crystals from the results of density functional calculations.
Materials Science
PyProcar: A Python library for electronic structure pre/post-processing
A file with a specific property evaluated for each $k$-point in a $k-$mesh and for each band can be used to project other properties such as electron-phonon mean path, Fermi velocity, electron effective mass, etc.
Materials Science
