Competition between Magnetic and Structural Transition in CrN.pdfVIP

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Competition between Magnetic and Structural Transition in CrN.pdf

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Competition between Magnetic and Structural Transition in CrN

a r X i v : c o n d - m a t / 9 8 0 8 2 2 6 v 2 [ c o n d - m a t .m t r l - s c i ] 2 7 O c t 1 9 9 8 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