Dear Mohammed
I've found 3.9 eV for Mn (with PAW PP) a few years ago for a very
similar layered Mn oxide, and applied the same value to Mn(IV) in
monoclinic Ca2Mn3O8 (J. Am. Chem. Soc. 2015, 137, 10254, see SI). This
said, if you want to have a better Eg you must apply the U correction
I have calculated the cell parameters and band-gap energy by GGA and
GGA+U for CaMnO3 materiels (orthorhombic structure ). I tried two U
values, one from the literature (U1=4.18 eV) and I have calculated the
other one by the first principal method with the quantum espresso
package (U2=5.7722
hello QE users,
I have calculated the cell parameters and band-gap energy by GGA and GGA+U
for CaMnO3 materiels (orthorhombic structure ). I tried two U values, one
from the literature (U1=4.18 eV) and I have calculated the other one by the
first principal method with the quantum espresso package
