An ab initio study of the magnetocrystalline anisotropy and magnetoelastic coupling of half-metallic CrO2

Y. K. Wang, G. Y. Guo*, Horng Tay Jeng

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

4 Citations (Scopus)


First-principles density functional calculations of the total energy, magnetic moments and magnetocrystalline anisotropy energy (MAE) of CrO 2 as a function of both volume and uniaxial strain along the c-axis have been performed. The highly accurate all-electron full-potential linearized augmented plane wave method and the generalized gradient approximation to the exchange-correlation potential are used. The calculated structural properties (lattice constants and unit cell volume) are in excellent agreement with experiments (with 0.5%). The calculated bulk and Young's modulii are 2.56 and 2.02Mbar, respectively. The calculated MAE increases almost linearly with the uniaxial strain and remains positive in the strain range of -4-4%. Thus, the calculations predict that the easy magnetization axis is along the c-axis, in agreement with experiments. However, the calculated anisotropy constant is about six times larger than the measured value. The calculated magnetoelastic coupling constant is 1.2×107erg/cm3 and the magnetostriction coefficient λ001 is -2.59×10 -5.

Original languageEnglish
Pages (from-to)139-142
Number of pages4
JournalJournal of Magnetism and Magnetic Materials
Issue number1-3
Publication statusPublished - 2004 Nov
Externally publishedYes
EventInternational Symposium on Advanced Magnetic Technologies - Taipei, Taiwan
Duration: 2003 Nov 132003 Nov 16


  • CrO
  • Magnetocrystalline anisotropy
  • Magnetoelastic coupling
  • Magnetostriction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


Dive into the research topics of 'An ab initio study of the magnetocrystalline anisotropy and magnetoelastic coupling of half-metallic CrO<sub>2</sub>'. Together they form a unique fingerprint.

Cite this