Dear WIEN2k users, I am trying to calculate the plasma frequency for a magnetic system.
I find that if the calculation is with spin-orbit then the 'up' and 'dn' values are the same, so I tried the CrO2 system; a=b=4.36A c=2.897 angles=90 group: 136 (P 42/m n m) This is a half metal compound, that is, there is a gap in the minority spin (in this case, in other systems the gap is in the mayority spin) The plasma frequency squared is proportional to the electronic component of the conductivity, so the plasma frequency shoud be cero for the down spin; runsp -orb CrO2.outputjointup- w_p_xx w_p_zz [eV] CrO2.outputjointup- 1.4563 0.9833 CrO2.outputjointdn- 0.0000 0.0000 so far it is fine.... but when the spin-orbit coupling is includded then runsp -orb -so CrO2.outputjointup- 4.6663 3.5413 CrO2.outputjointdn- 4.7557 3.3685 which is inconsistent with the fact that there is a gap in the 'dn' spin Now, the funny thing is that if I calculate with spin-orbit coupling (runsp -orb -so) from the start then the 'up' and 'dn' values are exactly the same. Here the calculation is not very accurate, that is, RxK=7 with 100 k-points But with a more accurate calculation the same inconsistencies are found. Saludos Pablo de la Mora
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