Competition between Magnetic and Structural Transition in CrN

Details Competition between Magnetic and Structural Transition in CrN Competition between Magnetic and Structural Transition in CrN

1998-08-20

arxiv.org/abs/cond-mat/9808226v2

Physics

Condensed Matter

Materials Science

10 pages, 10 figures

Scientific paper

10.1103/PhysRevB.59.7043

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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