How does decide we should do spin orbit coupling (SOC) or without SOC calculation for any system in DFT calculation.
Dear Shilendra,
The Spin-Orbit (SO) interaction effect is always present, and gives corrections to the total energy and its derivatives. Actually, the strength of the SO coupling increases quickly with the atomic number Z: as inner-shell electrons are pulled closer to the nucleus, their kinetic energy increases and relativistic effects become very important. In many cases, for light elements, these can be neglected, or approximated by the scalar relativistic terms in the Dirac equation. However, for specific properties, SO effects might be important even when only light elements are present, as for graphite. In second-row transition metals and heavier elements, but also for some lighter elements, the SO effect is essential to reproduce correctly the electronic structure of materials. Classic examples include the valence band splitting of GaAs, and the multiplet structure of the f-band metals. For heavier elements, in general, the SO effect becomes as important for structural and dynamical properties as for electronic properties.
References:
E. K. U. Gross and R. M. Dreizler, LDA Density Approximations in Quantum Chemistry and
Solid State Physics (Plenum, 1986), pp. 353–379.
C. L. Kane and E. J. Mele, Phys. Rev. Lett. 95, 226801 (2005).
M. P. Surh, M.-F. Li, and S. G. Louie, Phys. Rev. B 43, 4286 (1991).
M. Divis, M. Richter, H. Eschrig, and L. Steinbeck, Phys. Rev. B 53, 9658 (1996).
For more on this topic, please see the publication contained in the following link:
https://orbi.ulg.ac.be/bitstream/2268/25694/1/prb_78_045119_verstraete_Pb_phonons_PREPRINT.pdf
Hoping this will be helpful,
Rafik
Dear Shilendra,
The Spin-Orbit (SO) interaction effect is always present, and gives corrections to the total energy and its derivatives. Actually, the strength of the SO coupling increases quickly with the atomic number Z: as inner-shell electrons are pulled closer to the nucleus, their kinetic energy increases and relativistic effects become very important. In many cases, for light elements, these can be neglected, or approximated by the scalar relativistic terms in the Dirac equation. However, for specific properties, SO effects might be important even when only light elements are present, as for graphite. In second-row transition metals and heavier elements, but also for some lighter elements, the SO effect is essential to reproduce correctly the electronic structure of materials. Classic examples include the valence band splitting of GaAs, and the multiplet structure of the f-band metals. For heavier elements, in general, the SO effect becomes as important for structural and dynamical properties as for electronic properties.
References:
E. K. U. Gross and R. M. Dreizler, LDA Density Approximations in Quantum Chemistry and
Solid State Physics (Plenum, 1986), pp. 353–379.
C. L. Kane and E. J. Mele, Phys. Rev. Lett. 95, 226801 (2005).
M. P. Surh, M.-F. Li, and S. G. Louie, Phys. Rev. B 43, 4286 (1991).
M. Divis, M. Richter, H. Eschrig, and L. Steinbeck, Phys. Rev. B 53, 9658 (1996).
For more on this topic, please see the publication contained in the following link:
https://orbi.ulg.ac.be/bitstream/2268/25694/1/prb_78_045119_verstraete_Pb_phonons_PREPRINT.pdf
Hoping this will be helpful,
Rafik
in addition to Rafik's comment, that in general, for bulk structures SO should be used if heavier elements are included (late d-metals, f-metals), and for surfaces SO should be considered as well due to anisotropy "of" (on) (at the) interface with vacuum. check this slides: http://www.st-andrews.ac.uk/~dc43/PH4021/Lectures%2011-13%20SPIN-ORBIT%20INTERACTION.pdf for some theory if needed. if you are using VASP check the tutorials they have. very nice one on the Ni surface with/without SO coupling.
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