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《Transactions of Nonferrous Metals Society of China》 2007年S1期
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Nature of magnetic and electronic structure of double perovskite A_2FeMoO_6

梁培  江建军  马新国  田斌  
【摘要】:The nature of magnetic and electronic structure in double perovskite structure A2FeMoO6(A = Sr,a,Ca) was calculated using the local spin density approximation(LSDA) and the LSDA+U Coulomb interaction method of density functional theory. The result shows that Sr2FeMoO6 is magnetic metallic material,whereas Ba2FeMoO6 and Ca2FeMoO6 are half-metallic materials. Fe has great effect on the magnetic property of double perovskite structure A2FeMoO6 materials. Because of the orbit hybridization and polarization between the metal element and O element,the Mo element has magnetic properties. The static magnetic moment of double perovskite structure A2FeMoO6 materials,the value of the magnetic moment of these A2FeMoO6 for(A=Ca,Sr,Ba) are 3.626 43μB,2.678 64μB,3.706 17μB,respectively. The magnetic moment of Fe element in the crystal cell are,3.626 43μB,2.678 64 μB,3.706 17μB. And the energy of crystal cells are -28 540.561 907Ry,-24 268.037 272Ry,-44 106.187 179Ry. These values are in agreement with the experiment values.
【作者单位】Department
【关键词】double perovskite AFeMoO;full-potential linearized augmented plane wave;half-metal;local density approximation
【基金】:Project(NCET-04-0702) supported by the New Century Excellent Talents in University of China Project(50771047) supported by the National Natural Science Foundation of China
【分类号】:O482
【正文快照】:
1 Introduction The growing interest in the development of spintronics devices has stimulated the search for materials with large spin polarization and ferromagnetic order above room temperature[1]. In particular, much effort has been devoted in the past

【引证文献】
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2 韩红梅,王锦辉,钟伟,都有为;磁性双钙钛矿材料的研究进展[J];功能材料;2001年06期
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