Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (03): 448-452.doi: 10.3866/PKU.WHXB20080317

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Electronic Structure and Magnetism of Double Perovskite Sr2-xLaxCrReO6

MIAO Yue; YUAN Hong-Kuan; CHEN Hong   

  1. School of Physical Science and Technology, Southwest University, Chongqing 400715, P. R. China
  • Received:2007-10-22 Revised:2007-12-07 Published:2008-03-10
  • Contact: CHEN Hong

Abstract: The ultrasoft pseudopotential wave method with the generalized gradient approximation to the density functional theory was adopted to study the electronic structures and magnetism of Sr2-xLaxCrReO6 (x=0, 0.25, 0.5, 1). Through the geometry optimization of the Sr2-xLaxCrReO6 system, lattice parameters, electron-and spin-distributions, and magnetic moments were obtained. It was found that for low doping level (x<1), the spin-up electronic density just below the Fermi energy increases, the band gap between the valence and conductive bands in the down-spin channel was enlarged, and the magnetic moment decreased with the increasing of La-doped level; at a certain concentration of La atoms (x=1) the Sr2-xLaxCrReO6 changed fromhalf-metallic to metallic and fromferrimagnetic to ferromagnetic.

Key words: Double perovskite, DFT, Electronic structure, Half-metallic