Exchange coupling and helical spin order in the triangular lattice antiferromagnet CuCrO<sub>2</sub> using first principles |
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| Authors: | Jiang Xue-Fan a Liu Xian-Feng b Wu Yin-Zhong a and Han Jiu-Rong |
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| Affiliation: | Jiangsu Key Laboratory of Advanced Functional Materials, Changshu Institute of Technology;College of Physics Science and Technology, Yangzhou University |
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| Abstract: | The magnetic and electronic properties of the geometrically frustrated triangular antiferromagnet CuCrO2 are investigated by first principles through density functional theory calculations within the generalized gradient approximations (GGA)+U scheme. The spin exchange interactions up to the third nearest neighbours in the ab plane as well as the coupling between adjacent layers are calculated to examine the magnetism and spin frustration. It is found that CuCrO2 has a natural two-dimensional characteristic of the magnetic interaction. Using Monte–Carlo simulation, we obtain the Neel temperature to be 29.9 K, which accords well with the experimental value of 24 K. Based on non-collinear magnetic structure calculations, we verify that the incommensurate spiral-spin structure with (110) spiral plane is believable for the magnetic ground state, which is consistent with the experimental observations. Due to intra-layer geometric spin frustration, parallel helical-spin chains arise along the a, b, or a + b directions, each with a screw-rotation angle of about 120°. Our calculations of the density of states show that the spin frustration plays an important role in the change of d–p hybridization, while the spin-orbit coupling has a very limited influence on the electronic structure. |
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| Keywords: | magnetically ordered materials multiferroic spin frustration spin orbit effects |
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