Competition between Magnetic and Structural Transition in CrN
A. Filippetti, W. E. Pickett, B. M. Klein
Abstract
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.
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