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

Citation
R. Hafner et al., Does density-functional theory predict a spin-density-wave ground state for Cr?, J PHYS-COND, 13(11), 2001, pp. L239-L247
Citations number
30
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
13
Issue
11
Year of publication
2001
Pages
L239 - L247
Database
ISI
SICI code
0953-8984(20010319)13:11<L239:DDTPAS>2.0.ZU;2-K
Abstract
We present ab initio spin-density-functional investigations of static long- period spin-density waves (SDWs) in Cr. Calculations performed in the gener alized-gradient approximation (GGA) and using both projector-augmented-wave and muffin-tin orbital techniques show that the overestimation of the stre ngth of the antiferromagnetism suppresses the formation of an SDW. In the l ocal density approximation we find that a static SDW is also higher in ener gy than a commensurate antiferromagnetic structure, but with an energy diff erence that tends towards zero as the lattice constant shrinks to its low-t emperature limit. A possible scenario for the origin of the observed SDW st ate is developed.