Premium
Structural and Electronic Peierls Distortions in the Elements (B): The Antiferromagnetism of Chromium
Author(s) -
Decker Andrea,
Landrum Gregory A.,
Dronskowski Richard
Publication year - 2002
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200201)628:1<303::aid-zaac303>3.0.co;2-w
Subject(s) - antiferromagnetism , condensed matter physics , chromium , electronic structure , electronic band structure , degenerate energy levels , band gap , chemistry , crystallography , materials science , physics , quantum mechanics , organic chemistry
The antiferromagnetic ground state of bcc chromium can be understood to arise from a new kind of electronic Peierls distortion, taking place solely in the electronic degrees of freedom. The nonmagnetic band structure of Cr as calculated from first principles exhibits an electronic instability within the nonbonding, degenerate Cr–Cr states at the Fermi level, very much resembling the prerequisite of a typical Peierls instability. By shifting spin densities, the process of becoming antiferromagnetic makes the two chromium atoms within the bcc unit cell inequivalent and, therefore, leads to a loss of degeneracies and to the creation of band splittings and internal band gaps.