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Nature of magnetic and electronic structure of double perovskite A_2FeMoO_6 被引量：1

Nature of magnetic and electronic structure of double perovskite A_2FeMoO_6
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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. 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 梁培 江建军 马新国 田斌
机构地区 Department of Electronic Science and Technology
出处 《中国有色金属学会会刊：英文版》 CSCD 2007年第A01期109-112,共4页 Transactions of Nonferrous Metals Society of China
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
关键词 钙钛矿 铁 平面波 半金属 double perovskite A2FeMoO6 full-potential linearized augmented plane wave half-metal local density approximation
分类号 O482 [理学—固体物理]
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参考文献11

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同被引文献22

  • 1Maignan A,,Raveau A B,Martin C,et al.Large Intragrain Magnetoresistance above Room Temperature in the Double Perovskite Ba2FeMoO6. Journal of Solid State Chemistry . 1999
  • 2Toshiaki Yamaguchi,Hironori Suwaki,Koichi Kikuta,et al.Properties of Sr2FeMoO6Thin Films Fabricated by the Chemical Solution DepositionMethod. Solid State Communications . 2005
  • 3Hironori Suwaki,Toshiaki Yamaguchi,Wataru Sakamoto,et al.Chemical Solution Processing and Properties of Sr2FeMoO6Thin Films. Journal of Magnetism and Magnetic Materials . 2005
  • 4Suominen T,Raittila J,Paturi P.Pure and Fully Texturized Sr2FeMoO6Thin Films Prepared by Pulsed Laser Deposition. Thin Solid films . 2009
  • 5Deepak K,Davinder K.Substrate-dependent Structural and Magnetic Properties of Sr2FeMoO6Nanostructured Double Perovskite Thin Films. Physica B Condensed Matter . 2010
  • 6Besse M,Pailloux F,Barthelemy A,et al.Characterization Methods of Epitaxial Sr2FeMoO6Thin Films. Journal of Crystal Growth . 2002
  • 7Venimadhav A,Falak S,Attfield J P,et al.Oxygen Assisted Deposition of Sr2FeMoO6Thin Films on SrTiO3(100). Journal of Magnetismand Magnetic Materials . 2004
  • 8Sanchez D,Auth N,Jakob G,et al.Pulsed Laser Deposition of Sr2FeMoO6Thin Films. Journal of Magnetism and Magnetic Materials . 2005
  • 9Hu Y C,Ji Q,Ge J J,et al.Mixing of Iron and Molybdenum and Photo-doping Effect on Sr2FeMoO6. Journal of Alloys and Compounds . 2010
  • 10Falak Sher,Williams A J,Venimadhev A,et al.Synthesis,Structure,and Properties of Two New Ruddlesden-Popper Phase Analogues of SFMO(Sr2FeMoO6). Chemistry of Materials . 2005

引证文献1

中国有色金属学会会刊：英文版
2007年 第A01期

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