CrN is observed to undergo a paramagnetic to antiferromagnetic transition accompanied by a shear distortion from cubic NaCl-type to orthorhombic structure. Our first-principle plane wave and ultrasoft pseudopotential calculations confirm that the distorted antiferromagnetic phase with spin configuration arranged in double ferromagnetic sheets along [110] is the most stable. Antiferromagnetic ordering leads to a large depletion of states around Fermi level, but it does not open a gap. Simultaneous occurence of structural distortion and antiferromagnetic order is analyzed.
@article{arxiv.cond-mat/9808226,
title = {Competition between Magnetic and Structural Transition in CrN},
author = {A. Filippetti and W. E. Pickett and B. M. Klein},
journal= {arXiv preprint arXiv:cond-mat/9808226},
year = {2009}
}