Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k

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Dirac Hamiltonian: a brief descriptionDirac relativistic Hamiltonian provides a quantum mechanical descriptionof electrons, consistent with the theory of special relativity.E 2 = p 2 c 2 + m 2 c 4H D withHDc p m ce2V
Dirac Hamiltonian: a brief descriptionDirac relativistic Hamiltonian provides a quantum mechanical descriptionof electrons, consistent with the theory of special relativity.E 2 = p 2 c 2 + m 2 c 4H D withHDMomentumoperator c p m ceRest mass2VElectrostaticpotentialk 0k0k k100 1(22) unit <strong>and</strong>zero matrices1011020 i i0 3100 1(22) Pauli <strong>spin</strong> matrices
Page 1 and 2: 20 th WIEN2k WorkshopPennStateUnive
Page 3 and 4: Few words about Special Theory of R
Page 5 and 6: Few words about Special Theory of R
Page 7 and 8: Relativistic effects+Ze1) The mass-
Page 9 and 10: Relativistic effects+Ze1) The mass-
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Page 19 and 20: Dirac equation in a spherical poten
Page 25 and 26: Implementation in WIEN2kAtomic sphe
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Page 29 and 30: Implementation in WIEN2k: valence e
Page 31 and 32: Implementation in WIEN2k: valence e
Page 33 and 34: Controlling spin-orbit coupling in
Page 35 and 36: Relativistic effects in the solid:
Page 37 and 38: Relativistic effects in the solid:
Page 39 and 40: (1) Relativistic orbital contractio
Page 41 and 42: (1) Orbital Contraction: Effect on
Page 43 and 44: (2) Spin-Orbit splitting of p state
Page 45 and 46: (2) Spin-Orbit splitting of p state
Page 47 and 48: (3) Orbital expansion: Au(d) states
Page 53 and 54: Atomic spectra of goldSO splittingS
Page 55 and 56: Relativistic semicore states: p 1/2
Page 57 and 58: Relativity in WIEN2k: SummaryWIEN2k
Page 59 and 60: CuO interludeATOMIC STRUCTURE OF Cu
Page 61 and 62: CuO interludeATOMIC STRUCTURE OF Cu
Page 63 and 64: CuO interludeMAGNETIC STRUCTURE OF
Page 65 and 66:
CuO interludeEstimation of the Magn
Page 67 and 68:
Pauli Hamiltonian for magnetic syst
Page 69 and 70:
Pauli Hamiltonian for magnetic syst
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Exchange and correlationFrom DFT ex
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Collinear magnetismMagnetization in
Page 75 and 76:
Magnetism and WIEN2kWien2k can only
Page 77 and 78:
Non-collinear magnetismIn case of n
Page 79 and 80:
WienNCM: Spin spiralsTransverse spi
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Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k

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