TITLE

Origin of antiferromagnetism in CoO: A density functional theory study

AUTHOR(S)
Hui-Xiong Deng; Jingbo Li; Shu-Shen Li; Jian-Bai Xia; Aron Walsh; Su-Huai Wei
PUB. DATE
April 2010
SOURCE
Applied Physics Letters;4/19/2010, Vol. 96 Issue 16, p162508
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We have investigated the origin of antiferromagnetism of CoO in the rocksalt structure using spin-polarized density functional theory calculations. We find that in the rocksalt structure, the superexchange interaction between the occupied and unoccupied eg states plays the dominant role, which leads to an antiferromagnetic ground state, but the system also has a strong direct exchange interaction between the partially occupied minority spin t2g states that leads to the unusual situation that the ferromagnetic phase is more stable than most antiferromagnetic configurations.
ACCESSION #
49807503

 

Related Articles

  • Transition from ferromagnetism to antiferromagnetism in Ga1-xMnxN. Dalpian, Gustavo M.; Su-Huai Wei // Journal of Applied Physics;10/15/2005, Vol. 98 Issue 8, p083905 

    Using density-functional theory, we study the magnetic stability of the Ga1-xMnxN alloy system. We show that unlike Ga1-xMnxAs, which shows only ferromagnetic phase, Ga1-xMnxN can be stable in either ferromagnetic or antiferromagnetic phases depending on the alloy concentration. The magnetic...

  • Critical temperature of iron derived from total energy calculations. Peng, S. S.; Jansen, H. J. F. // Journal of Applied Physics;11/15/1988, Vol. 64 Issue 10, p5607 

    Focuses on the total energy calculations performed on iron in the ferromagnetic and in several antiferromagnetic configurations. Main objective in density functional calculations; Expression for the eigenvalues of a model Hamiltonian.

  • Antiferromagnetism in face-centered-tetragonal iron. Peng, S. S.; Jansen, H. J. F. // Journal of Applied Physics;4/15/1991, Vol. 69 Issue 8, p6132 

    Presents information on the use of density-functional theory to calculate the total energy of face-centered-tetragonal iron. Difference in total energy between ferromagnetic and antiferromagnetic iron; Initial spin density for the antiferromagnetic calculation; Effect of modifying the...

  • Kondo conductance in an atomic nanocontact from first principles. Lucignano, Procolo; Mazzarello, Riccardo; Smogunov, Alexander; Fabrizio, Michele; Tosatti, Erio // Nature Materials;Jul2009, Vol. 8 Issue 7, p563 

    The electrical conductance of atomic metal contacts represents a powerful tool for detecting nanomagnetism. Conductance reflects magnetism through anomalies at zero bias—generally with Fano line shapes—owing to the Kondo screening of the magnetic impurity bridging the contact. A...

  • Generalized Stone-Wales transformation as the possible origin of ferromagnetism in polymeric C60: A density-functional theory study. Ribas-Ariño, J.; Novoa, Juan J. // Journal of Chemical Physics;11/7/2006, Vol. 125 Issue 17, p174312 

    Recently, there has been a proposal [Y.-H. Kim et al., Phys. Rev. B 68, 125420 (2003)] suggesting that ferromagnetic interactions in compressed and heated polymeric-C60 solids could be due to the existence of triplet open cages resulting from successive generalized Stone-Wales transformations...

  • A Density Functional Theory Study of Ferromagnetism in GaN:Gd. Lei Liu; Yu, Peter Y.; Zhixun Ma; Mao, Samuel S. // AIP Conference Proceedings;1/4/2010, Vol. 1199 Issue 1, p421 

    First principle calculations of the electronic structure and magnetic interaction of GaN:Gd have shown that the ferromagnetic p–d coupling is over two orders of magnitude larger than the s–d exchange coupling. The experimental room temperature ferromagnetism in GaN:Gd are explained...

  • DFT Calculations of a Metal-TCNE Complex. Oprea, Corneliu I.; Damian, Alina; Gi⁁rŢu, Mihai A. // AIP Conference Proceedings;2007, Vol. 899 Issue 1, p716 

    For V[TCNE]xy(solvent) (TCNE = tetracyanoethylene), the first room-temperature molecular magnet, the mechanism for the strong exchange coupling in the family M[TCNE]xy(solvent) has remained an open question. In an attempt to understand the magnetic ordering in these systems we performed density...

  • Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III–V’s and in I–III–VI2 chalcopyrite semiconductors. Yu-Jun Zhao; Mahadevan, Priya; Zunger, Alex // Applied Physics Letters;5/10/2004, Vol. 84 Issue 19, p3753 

    We report density-functional calculations of the ferromagnetic (FM) stabilization energy δ=EFM -EAFM for differently oriented Mn pairs in III-V's (GaN, GaP, GaAs) and chalcopyrite (CuGaS2, CuGaSe2, CuGaTe2) semiconductors. Ferromagnetism is found to be the universal ground state (δ<0) in...

  • Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional. Hay, P. Jeffrey; Martin, Richard L.; Uddin, Jamal; Scuseria, Gustavo E. // Journal of Chemical Physics;7/21/2006, Vol. 125 Issue 3, p034712 

    The predicted structures and electronic properties of CeO2 and Ce2O3 have been studied using conventional and hybrid density functional theory. The lattice constant and bulk modulus for CeO2 from local (LSDA) functionals are in good agreement with experiment, while the lattice parameter from a...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics