Hello to all Siesta Users.
.
Can anyone tell me please about Hubbard (U) Parameter. How we can
calculate it from Siesta output files. In some papers it is mentioned
that U = The separation of energy level
due to coulomb interaction energy between the Majority 3d and minority 3d.
In case of Mn it is 5U. because there are 5 valence electrons at 3d levels.
i.e. 5U = The separation of energy level due to coulomb interaction
energy between the Majority 3d and minority 3d.
How we can calculate The separation of energy level due to coulomb
interaction energy between the Majority 3d and minority 3d.
Please Help me.
Thanks
--
// \\ Anita Sharma
// \\ Assistant Professor in Physics
// ... \\ Guru Nanak College for Girls
// \\ Sri Muktsar Sahib, (Punjab)
(9465305760)
