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First-principles calculation on the Curie temperature of Gd2Co2Al.

Author(s) : LIU X. B., ALTOUNIAN Z.

Summary

Electronic structure and magnetic properties for the magnetocaloric compound Gd2Co2Al have been studied theoretically from a first-principles density functional calculation. The energy band structure is calculated in a local spin density approximation (LSDA) plus Hubbard U approach (LSDA+U). For Gd atoms, seven spin up 4f bands are fully occupied while the spin down 4f hole levels are completely unoccupied and well above the Fermi level. The estimated Curie temperature is about 107 K from the calculated exchange coupling parameters based on the mean field approximation, comparable with the experimental value (78 K).

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Pages: 2010-4

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Details

  • Original title: First-principles calculation on the Curie temperature of Gd2Co2Al.
  • Record ID : 2011-0145
  • Languages: English
  • Source: 4th International Conference on Magnetic Refrigeration at Room Temperature (Thermag IV). Proceedings: Baotou, China, August 23-27, 2010.
  • Publication date: 2010/08/23

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