Dear all
In one of my unpublished paper, I used second order perturbation theory to calculate the magnetic anisotropy of a Ni surface. The unperturbated wavefunction was calculated by colinear DFT. The detail formula can be found in Phys. Rev. Lett. 99, 177207.I think as long as the perturbation converged, the Rashba and Dresselhaus term has been included in the calculation. Because the information of symmetry breaking is contained in the charge density (or orbital occupancy) of colinear DFT. However, somebody told me that I should additionally include a Rashba term to make my calculation suitable for a surface system. So I am confused. Who is correct?
Sorry, I am not sure about the question. But when I meet such problem, I usually asist my own opinion and see what the referees will say abou this problem. In fact, you can learn lots of things from their comments.
Sorry, I am not sure about the question. But when I meet such problem, I usually asist my own opinion and see what the referees will say abou this problem. In fact, you can learn lots of things from their comments.
In my opinion, DFT has included it, so you don't need additional terms to handle these effects.
Hi!
We know that, the electric field of core is seen as magnetic filed in rest frame of electron as B= - Gama ( beta x E), where beta=V/C. It is internal SOC and is written as:
HI= - meyouB. ( B.S) where S is spin.
When electron jumps between two neighbor atoms, and there is an external electric field, Rashba term appears as:
HR= - lambdaR . (sigma . (E x p)) , where sigma is Pauli's matrices and p is momentum.
When one apply an approximation on Dirac equation, she/he can show that these terms will be appeared in Hamiltonian.
Now, if your DFT code, uses complete Hamiltonian i.e.,
H=H0 + HI + HR
and assumes HI and HR are perturbation terms it is not necessary you consider them again. But if not, you should add them.
Best Regards
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