(spin-orbit) and - WIEN 2k

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SCOPE●magnetism in Wien2k– collinear spins (ferro, ferri, antiferro-magnets)– non-collinear spin (any arrangements),●introduction to WienNCMspin-orbit coupling (SOC) in Wien2kNCM & SOC in Wien2kwien2k workshop 2006 - p2
Pauli HamiltonianH P=− ħ2m ∇2 V ef B ⋅ B ef ⋅l ●●2x2 matrix in spin space, due to Pauli spin operatorswave function is a 2-component vector (spinor)spin upcomponentH P 1 2 = 1 2spin downcomponentNCM & SOC in Wien2kwien2k workshop 2006 - p3
Page 1: Magnetism and SOC inWien2kRobert La
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 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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