What density-functional theory can tell us about the spin-density wave in Cr

• Published in: Journal of physics. Condensed matter Vol. 14; no. 12; pp. 3275 - 3283
• Main Authors: Cottenier, S, Vries, B De, Meersschaut, J, Rots, M
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.04.2002; Institute of Physics
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional theory, local density approximation; Electron states; Exact sciences and technology; Magnetic properties and materials; Magnetically ordered materials: other intrinsic properties; Physics; Spin-density waves; Theories and models of many electron systems; Cubic lattices; Inorganic compounds; Ground states; Transition elements; Chromium; Magnetic moments; Density functional method; APW calculations; Local density approximation; Spin density waves
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/14/12/314

The energy-versus-volume curve of the spin-density wave (SDW) in body-centred-cubic Cr is calculated with the density functional theory/full-potential linearized augmented plane wave (DFTYFLAPW) method using the generalized gradient approximation (GGA). The predicted ground state is not the SDW, in contrast to an earlier FLAPW calculation. A conjecture is formulated that the widely varying results of the local density approximation (LDA) and GGA - and of different solution methods - can be scaled by the size of the calculated moment. As a consequence, experimentally relevant properties of the SDW can be calculated by tuning the moment. The implications of these results for the ability of DFT to describe Cr are discussed.