Ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L1 0 Ordered 3d/Au Superlattices

Jian Tao Wang, Ding Sheng Wang, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


3d/Au (3d = V, Cr, Mn, Fe, Co, Ni) superlattices with tetragonal L1 0 ordered structure are studied by means of the self-consistent full-potential linearized augmented-plane-wave method under the generalized gradient approximation. It is shown that the ground state magnetic configuration changes from intra-layer antiferromagnetic to ferromagnetic with increasing 3d electron number from VAu to NiAu. Based on a Heisenberg model with exchange parameters extracted from ab initio calculations, Monte Carlo simulations are carried out to study the finite-temperature properties. Curie temperature and Néel temperature are obtained and discussed in connection with the 3d electrons filling.

Original languageEnglish
Pages (from-to)1529-1534
Number of pages6
JournalMaterials Transactions
Issue number8
Publication statusPublished - 2003 Aug


  • Ab initio calculation
  • Antiferromagnetism
  • Exchange interaction
  • Magnetic transition
  • Spin arrangement

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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