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Citation: MIAO Yue, YUAN Hong-Kuan, CHEN Hong. Electronic Structure and Magnetism of Double Perovskite Sr_2-xLa_xCrReO₆[J]. Acta Physico-Chimica Sinica, ;2008, 24(03): 448-452. doi: 10.3866/PKU.WHXB20080317 shu

Electronic Structure and Magnetism of Double Perovskite Sr_2-xLa_xCrReO₆

1.
School of Physical Science and Technology, Southwest University, Chongqing 400715, P. R. China

Received Date: 22 October 2007
Available Online: 21 January 2008

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.
- Double perovskite; DFT; Electronic structure; Half-metallic
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沈阳化工大学材料科学与工程学院沈阳 110142

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Electronic Structure and Magnetism of Double Perovskite Sr2-xLaxCrReO6

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通讯作者: 陈斌, bchen63@163.com

Electronic Structure and Magnetism of Double Perovskite Sr_2-xLa_xCrReO₆