Non-collinear magnetism in WIEN2k

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Implementations of NCM in LAPWψ ↑ , ψ ↓ can be non-zero only when basis allows for that.L. Nordström and D. J. Singh Phys. Rev. Lett. 76, 4420 (1996).pure spinor non polarised basis, given in one global spincoordinate frame,basis must be supplemented by additional local orbitals,magnetisation is a continuous field.wien workshop 2003 – p.15/40
Implementations of NCM in LAPWPh. Kurz at al. Phys. Rev. B 63, 96401 (2001),interstitial region and each atomic sphere have their ownquantisation axis,quantisation axis of a sphere is supposed to point in adirection of average magnetisation,basis functions are pure spinor in interstitial region,inside spheres non-pure spinors but polarised,atomic moment approximation (AMA).This is implemented in WIEN2kwien workshop 2003 – p.16/40
Page 2 and 3: wien workshop 2003 - p.2/40
Page 4 and 5: Outlinetheoretical introduction;wie
Page 6 and 7: Outlinetheoretical introduction;try
Page 8 and 9: Outlinetheoretical introduction;try
Page 11 and 12: ¡¢ £¡¡¢ £¢ £Dirac Hamilton
Page 13 and 14: Dirac HamiltonianH D = c⃗α ·
Page 15 and 16: Dirac equationH D = c⃗α · ⃗p
Page 17 and 18: Dirac equationH D = c⃗α · ⃗p
Page 19 and 20: Pauli HamiltonianH P = − 22m ∇2
Page 25 and 26: Exchange potential and fieldIn DFT
Page 27 and 28: ¡¢ £Non-collinear caseH P = −
Page 30: ¡¢ £Collinear caseH P = − 22m
Page 33 and 34: ConsequencesImplementation of non-c
Page 35 and 36: ConsequencesImplementation of non-c
Page 37: Implementations of NCM in LAPWψ
Page 41 and 42: Spin coordinate setsα 1α2⎛⎞
Page 43 and 44: Basis functionsspheres - combinatio
Page 45 and 46: Augmentation (...)ϕ AP W⃗Gσ(⃗
Page 47 and 48: Augmentation (...)ϕ AP W⃗Gσ(⃗
Page 49 and 50: Hamiltonian (...)In the interstitia
Page 51 and 52: Hamiltonian - spheres (...)inside s
Page 53 and 54: ¡¢ £Hamiltonian - spheres (...)S
Page 55 and 56: ¡¡¡¢ £¢ £¢ £Hamiltonian -
Page 57 and 58: Allocation of the Hamiltonian and o
Page 59 and 60: Allocation of the Hamiltonian and o
Page 61 and 62: Spin-spiralsspin-spiral is defined
Page 63 and 64: Spin-spiralspure translations are o
Page 65 and 66: Spin-spiralspure translations are o
Page 67 and 68: Spin-spiralsWave function of a spir
Page 69 and 70: Intra-atomic NCM, bcc U(c) plane x
Page 71 and 72: γ Fe, spin spiralAMAFULLSpin densi
Page 73 and 74: Magnetic structure of Mn 3 Snfmwien
Page 75 and 76: Magnetic structure of Mn 3 Snfm afm
Page 77 and 78: Magnetic structure of Mn 3 Snfm afm
Page 79 and 80: Magnetic structure of Mn 3 Snso fm
Page 81 and 82: NCM input filecase.inncm:FULL0 0 06
Page 83 and 84: How to run it?initialisation - look
Page 85 and 86: ¢£¢¢££¡¡Appendix - augmenta
Page 87 and 88: ¦¡¡¦¢ £Appendix - density mat
Page 89:
¡¢ £¡¢ £Appendix - potential
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Non-collinear magnetism in WIEN2k

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