Overhauser's spin-density wave in exact-exchange spin density functional theory

Details Overhauser's spin-density wave in exact-exchange spin density functional theory Overhauser's spin-density wave in exact-exchange spin density functional theory

2009-06-19

arxiv.org/abs/0906.3721v2

Phys. Rev. B 80, 125120 (2009)

Physics

Condensed Matter

Materials Science

9 pages, 7 figures

Scientific paper

10.1103/PhysRevB.80.125120

The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of the electron gas is unstable against formation of the spin density wave for all densities, in exact-exchange spin-DFT this instability occurs only for densities lower than a critical value. It is also shown that, although in a suitable density range it is possible to find a non-interacting SDW ground state Slater determinant with energy lower than the corresponding paramagnetic state, this Slater determinant is not a self-consistent solution of the Optimized Effective Potential (OEP) integral equations of noncollinear spin-DFT. A selfconsistent solution of the OEP equations which gives an even lower energy can be found using an excited-state Slater determinant where only orbitals with single-particle energies in the lower of two bands are occupied while orbitals in the second band remain unoccupied even if their energies are below the Fermi energy.

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