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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.
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Keywords:
- electronic structure /
- magnetism /
- SrKFeWO6 /
- double perovskite
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[9] ［9］Wang J H，Yu Z，Liu G Q，Du Y W 2004 Chin. Phys. 13 90
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[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] ］Blchl 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］
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[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 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 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] ］Blchl 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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