-
通过基于密度泛函理论的广义梯度近似GGA+U方法对铁磁相SrCoO3的电子结构和磁学性质进行了系统研究.结果表明:随着U值的增大,对于Co离子,主自旋方向的t2g和eg态向低能级移动,而次自旋方向的t2g和eg态向高能级移动;O 2p电子态的分布基本不随U变化.能带结构表明,U大约在78eV之间时,SrCoO3由金属性转变为半金属性.U值小于7eV时,Co离子的磁矩随着U值的增大几乎成线性增大,而当U大于7eV后基本保持不变.结合实验结果,本文认为U取8eV时得到的计算结果更为合理,Co离子的磁矩为3.19в,且SrCoO3表现出半金属特性.Using density functional calculations within the generalized gradient approximation and Hubbard U framework, the electronic and the magnetic properties of SrCoO3 are investigated. The result shows that the spin-up t2g and eg states of Co shift toward the lower energy with the increase of the U value, whereas the spin-down t2g and eg states of Co shift toward the higher energy. The O 2p state almost does not shift with the increase of U value. The electronic structure of SrCoO3 changes from metal state into half-metal state around U of 7-8 eV. The magnetic moment of Co ions increases linearly with U increasing for U 7.0 eV, and almost does not change for U 8.0 eV. Compared with the experimental results, U = 8.0 eV is thought to be suited for the study of SrCoO3. The result shows that with U = 8.0 eV, the magnetic moment on Co site is 3.19 B and SrCoO3 has the half-metallic nature.
-
Keywords:
- density-functional theory /
- electronic structure /
- magnetic property
[1] Yin H Q, Zhou J S, Zhou J P, Dass R, McDevitt J T, GoodenoughJ B 1999 Appl. Phys. Lett. 75 2812
[2] Tomioka Y, Okuda T, Okimoto Y, Kumai R, Kobayashi K I, TokuraY 2000 Phys. Rev. B 61 422
[3] Yuan C L, Liu X Y, Huang J Y, Zhou C R, Xu JW2011 Acta Phys.Sin. 60 025201 (in Chinese) [袁昌来, 刘心宇, 黄静月, 周昌荣, 许积文 2011 60 025201]
[4] Shang J, Zhang H, Cao M G, Zhang P X 2011 Acta Phys. Sin. 60016802 (in Chinese) [尚杰, 张辉, 曹明刚, 张鹏翔 2011 60 016802]
[5] Hu N, Liu Y, Cheng L, Shi J, Xiong R 2011 Acta Phys. Sin. 60017503 (in Chinese) [胡妮, 刘雍, 程莉, 石兢, 熊锐 2011 60 017503]
[6] Wu H P, Deng K M, Tan W S, Xiao C Y, Hu F L, Li Q X 2009Chin. Phys. B 18 5008
[7] Zhao J B, Du H L, Qu S B, Zhang H M, Xu Z 2011 Chin. Phys.B 20 067701
[8] Shao Z, Yang W, Cong Y, Dong H, Tong J, Xiong G 2000 J.Membr. Sci. 172 177
[9] Suzuki T, Jasiniski P, Petrovsky V 2004 J. Electrochem. Soc. 151A1473
[10] Suzuki T, Jasiniski P, Anderson H U 2004 J. Electrochem. Soc.151 A1678
[11] Gryaznov D, Evarestov R A, Maier J 2010 Phys. Rev. B 82224301
[12] Bezdicka P, Wattiaux A, Grenier J C, Pouchard M, HagenmullerP 1993 Z. Anorg. Allg. Chem. 619 7
[13] Kawasaki S, Takano M, Takeda Y 1996 J. Solid State Chem. 121174
[14] Balamurugan S, Yamaura K, Karki A B, Young D P, Arai M, Muromachi E T 2006 Phys. Rev. B 74 172406
[15] Jaya S M, Jagadish R, Rao R S, Asokamani R 1991 Phys. Rev. B43 13274
[16] Takeda T, Watanabe T, Komura S, Fujii H 1987 J. Phys. Soc. Jpn.56 731
[17] Zhuang M, Zhang W Y, Hu A, Ming N B 1998 Phys. Rev. B 5713655
[18] Taguchi H, Shimada M, Koizumi M 1978 Mater. Res. Bull. 131225
[19] Kruidhof H, Bouwmeester H J M, Doorn R H E, Burggraaf A J1993 Solid State Ionics 63 816
[20] Satpathy S, Popovic Z S, Vukajlovic F R 1996 Phys. Rev. Lett.76 960
[21] Sarma D D, Shanthi N, Barman S R, Hamada N, Sawada H TerakuraK 1995 Phys. Rev. Lett. 75 1126
[22] Pickett W E, Singh D J 1996 Phys. Rev. B 53 1146
[23] Mahadevan P, Terakura K, Sarma D D 2001 Phys. Rev. Lett. 87066404
[24] Popovic Z, Satpathy S 2002 Phys. Rev. Lett. 88 197201
[25] Calderon M J, Millis A J, Ahn K H 2003 Phys. Rev. B 68 100401
[26] Wang J, Zhang W Y, Xing D Y 2002 J. Phys. Condens. Matter14 4659
[27] Kresse G, Hafner J 1993 Phys. Rev. B 47 558(R)
[28] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[29] Blochl P E 1994 Phys. Rev. B 50 17953
[30] Anisimov V I, Solovyev V I, Korotin MA, Czyzyk MT, Sawatzky G A 1993 Phys. Rev. B 48 16929
[31] Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 4 943
[32] Potze R H, Sawatzky G A 1995 Phys. Rev. B 51 11501
[33] Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943
-
[1] Yin H Q, Zhou J S, Zhou J P, Dass R, McDevitt J T, GoodenoughJ B 1999 Appl. Phys. Lett. 75 2812
[2] Tomioka Y, Okuda T, Okimoto Y, Kumai R, Kobayashi K I, TokuraY 2000 Phys. Rev. B 61 422
[3] Yuan C L, Liu X Y, Huang J Y, Zhou C R, Xu JW2011 Acta Phys.Sin. 60 025201 (in Chinese) [袁昌来, 刘心宇, 黄静月, 周昌荣, 许积文 2011 60 025201]
[4] Shang J, Zhang H, Cao M G, Zhang P X 2011 Acta Phys. Sin. 60016802 (in Chinese) [尚杰, 张辉, 曹明刚, 张鹏翔 2011 60 016802]
[5] Hu N, Liu Y, Cheng L, Shi J, Xiong R 2011 Acta Phys. Sin. 60017503 (in Chinese) [胡妮, 刘雍, 程莉, 石兢, 熊锐 2011 60 017503]
[6] Wu H P, Deng K M, Tan W S, Xiao C Y, Hu F L, Li Q X 2009Chin. Phys. B 18 5008
[7] Zhao J B, Du H L, Qu S B, Zhang H M, Xu Z 2011 Chin. Phys.B 20 067701
[8] Shao Z, Yang W, Cong Y, Dong H, Tong J, Xiong G 2000 J.Membr. Sci. 172 177
[9] Suzuki T, Jasiniski P, Petrovsky V 2004 J. Electrochem. Soc. 151A1473
[10] Suzuki T, Jasiniski P, Anderson H U 2004 J. Electrochem. Soc.151 A1678
[11] Gryaznov D, Evarestov R A, Maier J 2010 Phys. Rev. B 82224301
[12] Bezdicka P, Wattiaux A, Grenier J C, Pouchard M, HagenmullerP 1993 Z. Anorg. Allg. Chem. 619 7
[13] Kawasaki S, Takano M, Takeda Y 1996 J. Solid State Chem. 121174
[14] Balamurugan S, Yamaura K, Karki A B, Young D P, Arai M, Muromachi E T 2006 Phys. Rev. B 74 172406
[15] Jaya S M, Jagadish R, Rao R S, Asokamani R 1991 Phys. Rev. B43 13274
[16] Takeda T, Watanabe T, Komura S, Fujii H 1987 J. Phys. Soc. Jpn.56 731
[17] Zhuang M, Zhang W Y, Hu A, Ming N B 1998 Phys. Rev. B 5713655
[18] Taguchi H, Shimada M, Koizumi M 1978 Mater. Res. Bull. 131225
[19] Kruidhof H, Bouwmeester H J M, Doorn R H E, Burggraaf A J1993 Solid State Ionics 63 816
[20] Satpathy S, Popovic Z S, Vukajlovic F R 1996 Phys. Rev. Lett.76 960
[21] Sarma D D, Shanthi N, Barman S R, Hamada N, Sawada H TerakuraK 1995 Phys. Rev. Lett. 75 1126
[22] Pickett W E, Singh D J 1996 Phys. Rev. B 53 1146
[23] Mahadevan P, Terakura K, Sarma D D 2001 Phys. Rev. Lett. 87066404
[24] Popovic Z, Satpathy S 2002 Phys. Rev. Lett. 88 197201
[25] Calderon M J, Millis A J, Ahn K H 2003 Phys. Rev. B 68 100401
[26] Wang J, Zhang W Y, Xing D Y 2002 J. Phys. Condens. Matter14 4659
[27] Kresse G, Hafner J 1993 Phys. Rev. B 47 558(R)
[28] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[29] Blochl P E 1994 Phys. Rev. B 50 17953
[30] Anisimov V I, Solovyev V I, Korotin MA, Czyzyk MT, Sawatzky G A 1993 Phys. Rev. B 48 16929
[31] Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 4 943
[32] Potze R H, Sawatzky G A 1995 Phys. Rev. B 51 11501
[33] Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943
计量
- 文章访问数: 8463
- PDF下载量: 1064
- 被引次数: 0
下载:
