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

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Implementation in WIEN2kAtomic sphere (RMT) RegionInterstitial RegionCoreelectronsValenceelectronsValenceelectrons« Fully »relativisticScalar relativistic(no SOC)Not relativisticSpin-compensatedDirac equationPossibility to add SOC(2 nd variational)SOC: Spin orbit coupling
Implementation in WIEN2k: core electronsAtomic sphere (RMT) RegionCoreelectrons«Fully»relativisticSpin-compensatedDirac equationls=-1s=+1Core states: fully occupied spin-compensated Diracequation (include SOC)For spin-polarized potential,spin up and spin down are calculatedseparately, the density is averagedaccording to the occupation numberspecified in case.inc file.j=l+s/2 =-s(j+1/2) occupations=-1s=+1s=-1s=+1s 0 1/2 -1 2p 1 1/2 3/2 1 -2 2 4d 2 3/2 5/2 2 -3 4 6f 3 5/2 7/2 3 -4 6 8case.inc for Au atom17 0.00 01,-1,2 ( n,,occup)2,-1,2 ( n,,occup)2, 1,2 ( n,,occup)2,-2,4 ( n,,occup)3,-1,2 ( n,,occup)3, 1,2 ( n,,occup)3,-2,4 ( n,,occup)3, 2,4 ( n,,occup)3,-3,6 ( n,,occup)4,-1,2 ( n,,occup)4, 1,2 ( n,,occup)4,-2,4 ( n,,occup)4, 2,4 ( n,,occup)4,-3,6 ( n,,occup)5,-1,2 ( n,,occup)4, 3,6 ( n,,occup)4,-4,8 ( n,,occup)0
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-
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: Implementation in WIEN2kAtomic sphe
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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