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

doi:10.1088/1674-1056/20/7/077102

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 μ_B 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.

Keywords: CrN pressure electronic property magnetic property

Received: 24 September 2010
Revised: 03 February 2011
Accepted manuscript online:

PACS:

71.15.Mb

(Density functional theory, local density approximation, gradient and other corrections)

Cite this article:

Lin He(蔺何) and Zeng Zhi(曾雉) Structural, electronic, and magnetic properties of CrN under high pressure 2011 Chin. Phys. B 20 077102

[1]	Neckel A 1983 Int. J. Quantum Chem. 23 1317
[2]	Wiklund U, Bromark M, Larsson M, Hedenqvist P and Hogmark S 1997 Surf. Coat. Technol. 91 57
[3]	Nouveau C, Djouadi M A, Banakh O, Sanjin'es R and L'evy F 2001 Thin Solid Films 398 490
[4]	Rivadulla F, Ba nobre-lópez M, Quintela C X, Pineiro A, Pardo V, Baldomir D, López-Quintela M A, Rivas J, Ramos C A, Salva H, Zhou J S and Goodenough J B 2009 Nature Materials 8 947
[5]	Papaconstantopoulos D A, Pickett W E, Klein B M and Boyer L L 1985 Phys. Rev. B 31 752
[6]	Miao M S and Lambrecht W R L 2005 Phys. Rev. B 71 214405
[7]	Lambrecht W R L, Miao M S and Lukashev P 2005 J. Appl. Phys. 97 10D306
[8]	Lambrecht W R L, Prikhodko M and Miao M S 2003 Phys. Rev. B 68 174411
[9]	Houari A, Matar S F, Belkhir M A and Nakhl M 2007 Phys. Rev. B 75 064420
[10]	Guan P F, Wang C Y and Yu T 2008 Chin. Phys. B 17 3040
[11]	Zhao B R, Chen L, Luo H L, Jack M D and Mullin D P 1984 Phys. Rev. B 29 6198
[12]	Leineweber A, Niewa R, Jacobs H and Kockelmann W 2000 J. Mater. Chem. 10 2827
[13]	Corliss L M, Elliott N and Hastings J M 1960 Phys. Rev. 117 929
[14]	Filippetti A, Pickett W E and Klein B M 1998 Phys. Rev. B 59 7043
[15]	Filippetti A and Hill N A 2000 Phys. Rev. lett. 85 5166
[16]	Herwadkar A and Lambrecht W R L 2009 Phys. Rev. B 79 035125
[17]	Tsuchiya Y, Kosuge K, Ikeda Y, Shigematsu T, Yamaguchi S and Nakayama N 1996 Mater. Trans. 37 121
[18]	Herle P S, Hedge M S, Vasathacharya N Y, Philip S, Rao M V R and Sripathi T 1997 J. Solid State Chem. 134 120
[19]	Gall D, Shin C S, Haasch R T, Petrov I and Greene J E 2002 J. Appl. Phys. 91 5882
[20]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[21]	Blöchl P E 1994 Phys. Rev. B 50 17953
[22]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[23]	Tsuchiya T and Kawamura K 2001 J. Chem. Phys. 114 10086

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