Unpaired electrons in DFT - VASP

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Consequences: Mixing of up- and down spinor components, noncollinear magnetism Spin directions couple to the crystalline structure, magneto-crystalline anisotropy Orbital magnetic moments M. MARSMAN, VASP WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 18
¤ An example: CoO Rocksalt structure AFM ordering of Co (111) planes Experiment: ¢ mCo 112 Orbital moment in t 2g manifold of Co 2 [3d 7 ] ion not completely quenched by crystal field LDA+U (U=8 eV, J=0.95 eV) + SOI ,enforce Hund’ s rules Calculations yield correct easy axis, and c/a ratio ¢ mS m L µB ¢¢¤2.8 -1 (magnetostriction) ¢ ¤1.4 µB ¢+*3.8 µB along M. MARSMAN, VASP WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 19
Page 1 and 2: Magnetism Martijn MARSMAN Institut
Page 3 and 4: Spin-density-functional theory wave
Page 5 and 6: ¢ r ¢ ¢ r ¢ The Ko
Page 7 and 8: ¦ ¥¤ ¥¤ ¥¤ ¦
Page 9 and 10: YMn 2 Mn sublattice collinear nonco
Page 11 and 12: ¤ Uγ1 γ3 γ2 γ4 given by Slater
Page 13 and 14: Orbital dependent potential that en
Page 15 and 16: ) An example: NiO, a Mott-Hubbard i
Page 17: ¤ 2me c % ¢ ¢ ¢ Spin Orbit In
Page 21 and 22: ¦ ¦ ¢ ¢ ¡ ¡ ¡ G § ¢ ¢
Page 23 and 24: 0 Spin spirals in fcc Fe −8.
Page 25: Some references Noncollinear magnet

Unpaired electrons in DFT - VASP

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