no way to compare when less than two revisions

Differences

This shows you the differences between two versions of the page.


forum:data:2020:ground_state_d9_d10l [2020/09/16 15:55] (current) – Created from the form at forum:start Riccardo Piombo
Line 1: Line 1:
 +====== ground state d9 + d10L ======
 +;;#
 +asked by [[mailto:riccardo.piombo@gmail.com|Riccardo Piombo]] (2020/09/16 15:55)
 +;;#
 +== ==
 +<WRAP center box 100%>
 +Concerning the IONIC LIMIT (hybridization equal to zero) and ZERO coulomb interaction, a Metal-Ligand complex whose metal is a d9 system (like Cu in CuO) has as ground state the |d9> state. As far as I let tpd to be non zero the gs becomes A|d9> + B|d10 L> (L means a hole in the Ligand shell) 
 +
 +-- the first 10 states are the d states while the last 10 are the Ligand-p ones (linear combination of p orbitals with the same irrep D4h of the d ones)
 +
 +#      pre-factor         Determinant
 +    -1.624686788288E-01       11111111111111111110
 +     6.882687767466E-01       11111111101111111111
 +     6.881132977867E-01       10111111111111111111
 +    -1.624503270680E-01       11111111111011111111
 +
 +
 +So the single-particle removal spectrum should be composed of three states d9L d10L^2 and d8.
 +While I compute the related one-hole green function I should see three peaks each separated from the other by an amount of energy equal to the charge-transfer energy delta. Nevertheless, I see only two peaks: the d8 and the d9L (separated by delta) and there is no trace of the d10L^2 whose position should be at 2delta from the d8 (which is at zero energy due to the absence of Coulomb interaction.
 +
 +If the gs calculation is correct, as you can see from the wave function I posted, why does the gf calculation not give me the correct spectrum?
 +</WRAP>
 +
 +~~DISCUSSION|Answers~~
  
Print/export