Unpaired electrons in DFT - VASP

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Magnetization at q 1 M. MARSMAN, VASP WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 24
Some references Noncollinear magnetism in the PAW formalism – D. Hobbs, G. Kresse and J. Hafner, Phys. Rev. B. 62, 11 556 (2000). L(S)DA+U – I. V. Solovyev, P. H. Dederichs and V. I. Anisimov, Phys. Rev. B. 50, 16 861 (1994). – A. B. Shick, A. I. Liechtenstein and W. E. Pickett, Phys. Rev. B. 60, 10 763 (1999). – S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton, Phys. Rev. B. 57, 1505 (1998). Spin spirals – L. M. Sandratskii, J. Phys. Condens. Matter 3, 8565 (1993); J. Phys. Condens. Matter 3, 8587 (1993) M. MARSMAN, VASP WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 25
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 and 18: ¤ 2me c % ¢ ¢ ¢ Spin Orbit In
Page 19 and 20: ¤ An example: CoO Rocksalt struct
Page 21 and 22: ¦ ¦ ¢ ¢ ¡ ¡ ¡ G § ¢ ¢
Page 23: 0 Spin spirals in fcc Fe −8.

Unpaired electrons in DFT - VASP

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