(spin-orbit) and - WIEN 2k

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Relativistic orbital expansion• Higher l-quantum number states expand due to bettershielding of core charge from contracted s-states.NCM & SOC in Wien2kwien2k workshop 2006 - p24
orbital contractionAu atomic spectraorbital contractionorbital expansionorbital contractionSOC splitingNCM & SOC in Wien2kwien2k workshop 2006 - p25
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 and 20: WienNCM - case.inncm file●case.in
Page 21 and 22: SOC in Wien2k●Non-relativistic li
Page 23: SOC splitting of p states• Spin O
Page 28 and 29: SOC in Wien2k●●run(sp)_lapw -so

(spin-orbit) and - WIEN 2k

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