中国物理B ›› 2011, Vol. 20 ›› Issue (7): 77102-077102.doi: 10.1088/1674-1056/20/7/077102

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Structural, electronic, and magnetic properties of CrN under high pressure

曾雉1, 蔺何2   

  1. (1)Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China; (2)Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;Graduate University of the Chinese Academy of Sciences, Beijing 100094, China
  • 收稿日期:2010-09-24 修回日期:2011-02-03 出版日期:2011-07-15 发布日期:2011-07-15

Structural, electronic, and magnetic properties of CrN under high pressure

Lin He(蔺何)a)b)c) and Zeng Zhi(曾雉) a)†   

  1. a Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China; b Institute of Applied Chemistry, Xinjiang University, Urumqi 830046, China; c Graduate University of the Chinese Academy of Sciences, Beijing 100094, China
  • Received:2010-09-24 Revised:2011-02-03 Online:2011-07-15 Published:2011-07-15

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摘要： The structural, electronic and magnetic properties of CrN under high pressure are investigated by first-principles calculations. The antiferromagnetic orthorhombic structure is identified to be the preferred ground state structure. It possesses a bulk modulus of 252.8 GPa and the nonzero magnetic moment of 2.33 μB per Cr ion, which agree well with the experimental results. CrN undergoes structural and magnetic transitions from an antiferromagnetic rocksalt structure to a non-magnetic Pnma phase at 132 GPa. Under compression, the magnetic moment of the Cr ion reduces rapidly near the equilibrium and phase transition point, and the distribution of the density of states is broadened, but the form of overlap between the orbitals of Cr d and N p remains unchanged. The broadening of the band induces spin flipping, which consequently results in the smaller magnetic moment of the Cr ion.

关键词: CrN, pressure, electronic property, magnetic property

Abstract: The structural, electronic and magnetic properties of CrN under high pressure are investigated by first-principles calculations. The antiferromagnetic orthorhombic structure is identified to be the preferred ground state structure. It possesses a bulk modulus of 252.8 GPa and the nonzero magnetic moment of 2.33 μB per Cr ion, which agree well with the experimental results. CrN undergoes structural and magnetic transitions from an antiferromagnetic rocksalt structure to a non-magnetic Pnma phase at 132 GPa. Under compression, the magnetic moment of the Cr ion reduces rapidly near the equilibrium and phase transition point, and the distribution of the density of states is broadened, but the form of overlap between the orbitals of Cr d and N p remains unchanged. The broadening of the band induces spin flipping, which consequently results in the smaller magnetic moment of the Cr ion.

Key words: CrN, pressure, electronic property, magnetic property

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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