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forum:data:2021:l_edge_xas_including_rare_earth_5d_orbital_with_elliptic_dos [2021/12/05 22:16] – Created from the form at forum:start Ruiwen Xie | forum:data:2021:l_edge_xas_including_rare_earth_5d_orbital_with_elliptic_dos [2021/12/05 22:22] (current) – Ruiwen Xie | ||
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For the L-edge XAS of CeFe2, if the Hamiltonian is defined as | For the L-edge XAS of CeFe2, if the Hamiltonian is defined as | ||
- | < | + | $$ |
+ | \begin{eqnarray} | ||
H=\sum_{\nu}(\epsilon_{f, | H=\sum_{\nu}(\epsilon_{f, | ||
- | </ | + | \end{eqnarray} |
+ | $$ | ||
Here, the 5d orbital of the rare earth (third term) is dispersive and the density of states for this 5d band is assumed to be elliptic | Here, the 5d orbital of the rare earth (third term) is dispersive and the density of states for this 5d band is assumed to be elliptic | ||
- | < | + | $$ |
- | \rho_d(\epsilon) = (\frac{2}{\pi W^2})\sqrt{W^2-(\epsilon-\tilde{E_d})^2}, | + | \begin{equation} |
- | </ | + | \rho_d(\epsilon) = (\frac{2}{\pi W^2})\sqrt{W^2-(\epsilon-E_d)^2}, |
- | where < | + | \end{equation} |
+ | $$ | ||
+ | |||
+ | where E_d is the center of 5d band and there exists spin splitting for 5d band due to 5d(Ce)-3d(Fe) spin polarization. The Fermi level is determined so that the 5d occupancy is 1. Then the 2p state is restricted to be excited only to the unoccupied 5d state. | ||
So, my question is, in Quanty, how should I describe the band-like feature of 5d orbitals? Is it similar to the discretization of ligand orbital (but here only with different on-site energies for different energy levels)? However, since 5d orbital is partially filled, how should I impose the restrictions when solving the eigenstates of Hamiltonian with several discretized energy levels? | So, my question is, in Quanty, how should I describe the band-like feature of 5d orbitals? Is it similar to the discretization of ligand orbital (but here only with different on-site energies for different energy levels)? However, since 5d orbital is partially filled, how should I impose the restrictions when solving the eigenstates of Hamiltonian with several discretized energy levels? |