(spin-orbit) and - WIEN 2k

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Pauli HamiltonianH P=− ħ2m ∇ 2 V ef B ⋅ B ef ⋅l electrostaticpotentialmagnetic fieldspin-orbit coup.V ef=V extV HV xcB ef=B extB xcHartree termexchange-correlationpotentialexchange-correlationfield●exchange-correlation potential V xcand magneticfield B xcare defined within DFT LDA or GGANCM & SOC in Wien2kwien2k workshop 2006 - p4
Exchange and correlation●from DFT LDA exchange-correlation energy:E xcn , m =∫ n xcn , m dr 3local function of n and m● definition of V cxand B xc:V xc= ∂ E xcn , m ∂ n● LDA expression for V cxand B xc:Bxc= ∂ E xcn , m ∂ mfunctional derivativesB xcand m are parallelV xc= xcn , m n ∂ xcn , m ∂ nBxc=n ∂ xcn , m ∂ mmNCM & SOC in Wien2kwien2k workshop 2006 - p5
Page 1 and 2: Magnetism and SOC inWien2kRobert La
Page 3: Pauli HamiltonianH P=− ħ2m ∇2
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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