Does density-functional theory predict a spin-density-wave ground state for Cr?

JOURNAL OF PHYSICS-CONDENSED MATTER(2002)

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摘要
We present ab initio spin-density-functional investigations of static long-period spin-density waves (SDWs) in Cr. Calculations performed in the generalized-gradient approximation (GGA) and using both projector-augmented-wave and muffin-tin orbital techniques show that the overestimation of the strength of the antiferromagnetism suppresses the formation of an SDW. In the local density approximation we find that a static SDW is also higher in energy than a commensurate antiferromagnetic structure, but with an energy difference that tends towards zero as the lattice constant shrinks to its low-temperature limit. A possible scenario for the origin of the observed SDW state is developed.
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关键词
density function theory,spin density wave,ground state
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