« first day (1040 days earlier)      last day (353 days later) » 

sloshy
sloshy
2:18 AM
unfreeze !freeze
 
 
7 hours later…
Materials Project
Materials Project
9:00 AM
Materials Project - Materials Science Community…: Band gap on R2SCAN calculations are available?
posted on May 14, 2023 by peikai

When I pick up a stable phase on R2SCAN phase diagram, how to find the real band gap of it? I’ve noticed that the latest database contains no band structure information base on R2SCAN calculations 1, is it true? If so, the band gap of the phase on R2SCAN phase diagram is actually calculated by the GGA(+U) functionals. Thus, the band gap value and the stability predictions would n…

 

« first day (1040 days earlier)      last day (353 days later) »