Dear Mustafa,
Thank you for the comment. I will check both options.
I imagine with tungsten maybe large cells are needed.
My main concern was since the same converges easily if I use Fe in place of W.
Regards
Tejas
From: users On Behalf Of Mostafa
Youssef via users
Sent: Saturday, January 9, 2
I think what Grimvall is saying is that there has been no rigorous
discussion before, but in their review they make this discussion, and
show how the stability condition for phonons does not need any
correction - the material collapses at the pressure where the phonon
dispersions calculated a
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
al
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
Hi all
In the literature the mechanical stability condition using elastic
constants includes explicitly the pressure:
In cubic symmetry, for example:
C11 + 2*C12 +P>0;
C44 +P>0;
C11 + C12 + 2*P>0;
from: Grimvall et al. REVIEWS OF MODERN PHYSICS, VOLUME 84, 2012
In this paper, they write: " There s
