Thanks Sir For Your Kind Suggestion. But sir I want to calculate it from The separation of energy level due to coulomb interaction energy between the Majority 3d and minority 3d.tHow we can calculate the energy of Majority and minoriy 3d states for Mn atom. Can we calculate it from Denistyl of States? I could not understand. Please help me.
Thanks With Regards On 19 Jun 2014 20:59, "Sonu Kumar" <[email protected]> wrote: > > You have to take different values of U/J and see whic > > h one of them > correctly describes physical properties, says Band gap, JT distortion etc. > > > hope it helps!! > > > On Thu, Jun 19, 2014 at 3:46 PM, Anita Rani <[email protected]> wrote: >> >> 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) > >
