Dataset for the the manuscript entitled "Electronic structure, magnetic and optical properties of Co2CrC and CoCrC Heusler alloys: GGA and mBJ method"

Published: 25 June 2020| Version 1 | DOI: 10.17632/bvpb38syt9.1
Contributor:
Omar Absar

Description

This dataset includes all input and output files used for analysis and interpretation in the manuscript entitled "Electronic structure, magnetic and optical properties of Co2CrC and CoCrC Heusler alloys: GGA and mBJ method". This manuscript is submitted to the journal of magnetism and magnetic materials.

Files

Steps to reproduce

All provided data can be reproduced by using the wien2K ab-initio calculation package. Steps to investigate different properties are outlined in the user guide of the software. The dataset include : 1- Crystal structure input file 2- Density of state output files 3- Band structure outpute files 4- Optical calculation output files 5- Self consistent field files Reference for calculation package : P. Blaha, K. Schwarz, G.K.H. Madsen, D. Hvasnicka, J. Luitz, Vienna University of Technology. Austria. (2001).