Noncollinear Magnetism in Density Functional Calculations

Details Noncollinear Magnetism in Density Functional Calculations Noncollinear Magnetism in Density Functional Calculations

2006-12-22

arxiv.org/abs/cond-mat/0612604v3

Phys. Rev. B 75, 125119 (2007)

Physics

Condensed Matter

Other Condensed Matter

9 pages, 5 figures, 1 table

Scientific paper

10.1103/PhysRevB.75.125119

We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The expression for the generalized exchange-correlation potential matrix elements is derived for general functionals which among their ingredients include the electron density, its gradient and Laplacian, the kinetic energy density, and non-local Hartree-Fock type exchange. We present calculations on planar Cr clusters that exhibit ground states with noncollinear spin densities due to geometrically frustrated antiferromagnetic interactions.

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