(spin-orbit) and - WIEN 2k

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SOC in Wien2k
SOC in Wien2k●Non-relativistic limit of Dirac equation[ p22m V −p48m 3 c 2−ħ2 dV4m 2 c 2 dr∂∂ r 1 12m 2 c 2 rdVdr l s ] Φ=εΦSchrödingerEquationmass enhancement +Darwin termspin-orbit coupling●SOC mixes up and down states, j=l+s is good quantum numberj=l+s/2κ=-s(j+½)occupationls=-1s=+1s=-1s=+1s=-1s=+1s01/2-12p11/23/21-224d23/25/22-346f35/27/23-468NCM & SOC in Wien2kwien2k workshop 2006 - p21
Page 1 and 2: Magnetism and SOC inWien2kRobert La
Page 3 and 4: Pauli HamiltonianH P=− ħ2m ∇2
Page 5 and 6: Exchange and correlation●from DFT
Page 7 and 8: Collinear caseH P =− ħ2m ∇ 2 V
Page 9 and 10: Magnetism and Wien2k●Wien2k can o
Page 11 and 12: Spin polarized calculations●runsp
Page 13 and 14: Spin polarized calculations●●
Page 15 and 16: Non-collinear calculations●●cas
Page 17 and 18: WienNCM implementation● sphere Ha
Page 19: WienNCM - case.inncm file●case.in
Page 23 and 24: SOC splitting of p states• Spin O
Page 25: orbital contractionAu atomic spectr
Page 28 and 29: SOC in Wien2k●●run(sp)_lapw -so

(spin-orbit) and - WIEN 2k

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