Computational Materials Science Lab Summary of the 1st month: CASTEP & QE--> Basics of DFT, Software installa…

By Kashfi Uddin

Computational Materials Science Lab

Summary of the 1st month:

CASTEP & QE--> Basics of DFT, Software installation and necessary auxiliary websites,Convergence of cutoff energy and kpoints,Geometry optimization,SCF calculation, Determination of structural properties (formation energy,lattice parameters) and electronic properties (Band structure and DOS).

SCAPS-->Basics of solar cell, software installation, tandem cell creation, absorbtion file and spectrum file determination, calculation of Voc,Jsc,FF and PCE, calculation of the Effect of the absorber thickness,doping density, defect density, temperature and other parameters.

LAMMPS-->Basics of MD, software installation, auxiliary software(ovito,atomsk) installation, input file descriotion,determination of cohesive energy,determination of tensile and compression test curve, calculation of the alloying effect on stress strain curve, combined paper approach of HEA.