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

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Definition of a relativistic particle (Bohr model)10987654321Lorentz factor ()« Non-relativistic »particle: = 1H(1s)Au(1s)0 20 40 60 80 100 120Speed (v)Details for Au atom:79v e( 1s) c 0. 58c137c 137 au 11v ecSpeed of the 1s electron (Bohr model):Zv en211s electron of Au atom = relativistic particlee -10.582+Ze: v e (1s)1au H : v 1. 00003e (1s) 1au 1. 00003Au : vAu : ve (1s) 79 au e (1s) 1.2279 au 1.221.22M e (1s-Au) = 1.22m e
Relativistic effects+Ze1) The mass-velocity correctionRelativistic increase in the mass of an electron with its velocity (when v e c)
Page 1 and 2: 20 th WIEN2k WorkshopPennStateUnive
Page 3 and 4: Few words about Special Theory of R
Page 5: Few words about Special Theory of R
Page 9 and 10: Relativistic effects+Ze1) The mass-
Page 11 and 12: One electron radial Schrödinger eq
Page 13 and 14: One electron radial Schrödinger eq
Page 15 and 16: Dirac Hamiltonian: a brief descript
Page 17 and 18: Dirac equation: H D and are 4-dime
Page 19 and 20: Dirac equation in a spherical poten
Page 25 and 26: Implementation in WIEN2kAtomic sphe
Page 27 and 28: Implementation in WIEN2k: core elec
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
Page 71 and 72:
Exchange and correlationFrom DFT ex
Page 73 and 74:
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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