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Competition between Magnetic and Structural Transition in CrN
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Competition between Magnetic and Structural Transitions in CrN
A. Filippetti, W. E. Pickett and B. M. Klein
Department of Physics, University of California – Davis, Davis, Ca 95616
CrN is observed to undergo a paramagnetic to antiferro-
magnetic transition with Ne?el temperature TN ～ 280 K,
accompanied by a shear distortion from cubic NaCl-type
to orthorhombic Pnma structure. Our first-principles plane
wave calculations, based on ultrasoft pseudopotentials, con-
firm that the distorted antiferromagnetic phase with spin con-
figuration arranged in double ferromagnetic sheets along the
[110] direction is energetically much more stable than the
paramagnetic phase, and also slightly favored over the ferro-
magnetic and other examined antiferromagnetic phases. The
energy gain from polarization is much larger than that from
distortion; nevertheless, the distortion is decisive in resolv-
ing the competition among the antiferromagnetic phases: the
anisotropy in the (100) plane arising from the ferromagnetic
double-sheet magnetic order allows a small but important
energy gain upon the cubic-to-orthorhombic transition. Al-
though antiferromagnetic order leads to a large depletion of
states around Fermi level, it does not open a gap. The system
is metallic with occupied hole and electron pockets of Fermi
surface containing ～ 0.025 carriers of each sign per formula
unit. The simultaneous occurrence of structural distortion
and antiferromagnetic order, as well as the competition be-
tween antiferromagnetism and ferromagnetism, is analyzed.
71., 75., 71.15.Hx, 75.50.Ee
I. INTRODUCTION
3d transition metal mono-nitrides (TMN) are inter-
esting technologically due to a rich variety of proper-
ties, ranging from high-Tc superconductivity (observed
in TiN and VN), to very hard surface coatings, to het-
erogeneous catalysis1. Although some characteristics are
common to the who
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