双钙钛矿SrKFeWO6的电子结构与磁性

张瑜; 刘拥军; 刘先锋; 江学范

doi:10.7498/aps.59.3432

摘要

基于密度泛函理论框架下的第一性原理，采用考虑在位库仑作用的广义梯度近似（GGA＋U）下的投影缀加波（PAW）方法，研究了具有双钙钛矿结构的Sr2FeWO6和SrKFeWO6材料的晶体结构、电子结构以及磁性性质.结构优化表明，K空穴掺杂稳定了FeO6及WO6八面体结构，Fe-O-W键角更加接近180°，有利于Fe-O-W-O-Fe超交换作用；对电子结构分析发现掺杂元素本身对总态密度贡献很小，空穴（p

关键词:

电子结构 /
磁性 /
SrKFeWO6 /
双钙钛矿

Abstract

The crystal structure，electronic structure and magnetism of the double perovskite Sr2FeWO6 and SrKFeWO6 have been investigated under the framework of density functional theory (DFT) with the generalized gradient approximation taking into account the on-site Coulomb energy (GGA+U) using the projected augmented wave (PAW) method. Structure relaxation results show that K doping of Sr2FeWO6 stabilizes FeO6，WO6 octahedra and makes the Fe—O—W angles close to 180°，indicating the enhancement of superexchange interaction. From the electronic structure calculation，it was found that the contribution to the total density of states (DOS) from K itself is small. Due to the K doping，the valence and magnetic moment of B-site cation Fe are enhanced and the hybridization between Fe and O becomes stronger，as well as the band gap is enlarged. Nevertheless，it does not cause considerable change in B’-site cation W. The process of transfer of electrons is dominated by Fe-Fe in SrKFeWO6 compared with Fe-W charge transfer in Sr2FeWO6 before doping.

Keywords:

作者及机构信息

(1)常熟理工学院，江苏省新型功能材料重点建设实验室，常熟 215500; (2)扬州大学物理科学与技术学院，扬州 225002

基金项目: 国家自然科学基金（批准号：10874021）和江苏省高校自然科学研究项目（批准号：05KJB14047和06KJA43014）资助的课题.

Authors and contacts

(1)常熟理工学院，江苏省新型功能材料重点建设实验室，常熟 215500; (2)扬州大学物理科学与技术学院，扬州 225002

参考文献

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[15]	］Huo G Y，Zhang X Y，Zang M X，Cai Y X 2008 Materials Letters 62 2033
[16]	］Blchl P E 1994 Phys. Rev. B 50 17953
[17]	］Kresse G，Joubert D 1999 Phys. Rev. B 59 1758
[18]	］Kresse G，Furthmüller J 1996 Comput. Mater. Sci. 6 15
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[20]	］Perdew J P，Burke K，Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21]	］Sun B，Zhang P 2008 Chin. Phys. B 17 1364
[22]	］Korotin M W，Anisimov V I，Khomskii D I，Satwatzky G A 1998 Phys. Rev. Lett. 80 4305
[23]	］Anisimov V I，Zaanen J，Andersen O K 1991 Phys. Rev. B 44 943
[24]	］Frontera C，Rubi D，Navarro J，Garcia-Munoz J L，Fontcuberta J 2003 Phys. Rev. B 68 012412
[25]	］Miao Y，Yuan H K，Chen H 2008 Acta Phys. Chim. Sin. 24 448 (in Chinese) ［苗月、袁宏宽、陈洪 2008 物理化学学报 24 448］

施引文献

[1]	［1］Longo J，Word R 1961 J . Am. Chem. Soc. 83 2816
[2]	［2］Patterson F K，Moeller C W，Word R 1963 Inorg. Chem. 2 196
[3]	［3］Sleight A W，Weiher J F 1972 J. Phys. Chem. Solids 33 679
[4]	［4］Choy J H，Byeon S H，Demazeau G 1988 J. Solid State Chem. 76 97
[5]	［5］Currie R C，Vente J F，Frikkee E，Ijdo D J W 1995 J. Solid State Chem. 116 199
[6]	［6］Wang J H，Zhu H，Han H M，Ni G，Zhong W，Du Y W 2001 Acta Phys. Sin. 50 540 (in Chinese) ［王锦辉、朱浩、韩红梅、倪刚、钟伟、都有为 2001 物理学报 50 540］
[7]	［7］Li Q，He Q，Wang H D，Yang J H，Du J H，Fang M H 2006 Acta Phys. Sin. 55 6113 (in Chinese) ［李琦、贺青、王杭栋、杨金虎、杜建华、方明虎 2006 物理学报 55 6113］
[8]	［8］Kobayashi K I，Kimura T，Sawada H，Terakura K，Tokura Y 1998 Nature 395 677
[9]	［9］Wang J H，Yu Z，Liu G Q，Du Y W 2004 Chin. Phys. 13 90
[10]	］Kobayashi K I，Kimura T，Sawada H，Terakura K，Tokura Y 1999 Phys. Rev. B 59 11159
[11]	］Blasse G 1965 Philips Res. Rep. 20 327
[12]	］Kawanaka H，Hase I，Toyoma S，Nishihara Y 1999 J. Phys. Soc. Jpn. 68 2890
[13]	］Azad A K，Eriksson S G，Mellergard A，Ivanov S A，Eriksen J，Rundlof H 2002 Materials Research Bulletin 37 1797
[14]	］Fang Z，Terakura K，Kanamori J 2001 Phys. Rev. B 63 180407
[15]	］Huo G Y，Zhang X Y，Zang M X，Cai Y X 2008 Materials Letters 62 2033
[16]	］Blchl P E 1994 Phys. Rev. B 50 17953
[17]	］Kresse G，Joubert D 1999 Phys. Rev. B 59 1758
[18]	］Kresse G，Furthmüller J 1996 Comput. Mater. Sci. 6 15
[19]	］Kresse G，Furthmüller J 1996 Phys. Rev. B 54 11169
[20]	］Perdew J P，Burke K，Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21]	］Sun B，Zhang P 2008 Chin. Phys. B 17 1364
[22]	］Korotin M W，Anisimov V I，Khomskii D I，Satwatzky G A 1998 Phys. Rev. Lett. 80 4305
[23]	］Anisimov V I，Zaanen J，Andersen O K 1991 Phys. Rev. B 44 943
[24]	］Frontera C，Rubi D，Navarro J，Garcia-Munoz J L，Fontcuberta J 2003 Phys. Rev. B 68 012412
[25]	］Miao Y，Yuan H K，Chen H 2008 Acta Phys. Chim. Sin. 24 448 (in Chinese) ［苗月、袁宏宽、陈洪 2008 物理化学学报 24 448］

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