Electronic structures and dielectric properties of BaCoxZn2-xFe16O27 from first principles

Ri Chung-Ho; Li Lin; Qi Yang

doi:10.7498/aps.61.207102

Abstract

On the basis of the crystal structure model of BaCoxZn2-xFe16O27 , their ground electronic states and dielectric properties have been investigated using the generalized gradient approximation plus Hubbard U approach. The co-substitutions of cobalt and zinc cause the electrical conductivity of BaFe18O27 to change from a half-metallic to semiconductive. With the increase of Co content x, the energy gap of BaCoxZn2-xFe16O27 increases but the lattice constants and the magnetic moment of the unit cell decrease. The calculations of dielectric constants show that the static dielectric constants increase with x, lie in a range of 6.2-7.2 and appear to be anisotropic. Through the Born electric charge analysis it is shown that the polarization of Co and Zn itself has little effect on the polarization of the material and the main polarization may be related to the polarization of the iron and oxygen ions, caused by the crystal distortion.

Keywords:

Authors and contacts

1.
Department of Physics, Northeastern University, Shenyang 110819, China;
2.
Department of Physics, University of Science, Pyongyang, D.P.R. of Korea;
3.
Institute of Materials Physics and Chemistry, Northeastern University, Shenyang 110819, China
Funds: Project supported by the National Basic Research Program of China (Grant No. 2011CB606404), the National Natural Science Foundation of China (Grant No. 10874022), and the Grant from Informalization Construction Project of Chinese Academy of Sciences during the 11th Five-Year Plan Period (Grant No. INFO-115-B01).

References

[1]	Wu Y F, Huang Y, Niu L, Zhang Y L, Li Y Q, Wang X Y 2012 J. Magn. Magn. Mater. 324 616
[2]	Deng L W, Ding L, Zhou K S, Huang S X, Hu Z W, Yang B C 2011 J. Magn. Magn. Mater. 323 1895
[3]	Muhammad J I, Rafaqat A K, Mizukami S, Miyazaki T 2011 J. Magn. Magn. Mater. 323 2137
[4]	Ri C H, Li L, Zhu L 2011 Acta Phys. Sin. 60 107102 (in Chinese) [李忠虎, 李林, 朱林 2011 物理学报 60 107102]
[5]	Ri C H, Li L, Qi Y 2012 J. Magn. Magn. Mater. 324 1498
[6]	Gorter E W 1957 Proc. IEE. 104B (Suppl) 255
[7]	Collomb A, Wolfers P, Obradors X 1986 J. Magn. Magn. Mater. 62 57
[8]	Collomb A 1987 Mat. Res. Bull. 22 753
[9]	Paoluzi A, Licci F, Moze O, Turilli G, Deriu A, Albanese G, Calabrese E 1988 J. Appl. Phys. 63 5074
[10]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[11]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1988 Phys. Rev. B 57 1505
[13]	Wang L, Maxisch T, Ceder G 2006 Phys. Rev. B 73 195107
[14]	Gajdoš M, Hummer K, Kresse G, Furthmüller J, Bechstedt F 2006 Phys. Rev. B 73 045112
[15]	Li Z W, Chen L F, Ong C K 2003 J. Appl. Phys. 94 5918
[16]	Li Z W, Chen L F, Wu Y P, Ong C K 2004 J. Appl. Phys. 96 534
[17]	Zhang H J, Yao X, Zhang L Y 2003 J. Phys. D: Appl. Phys. 36 730
[18]	Ghosez P, Michenaud J P, Gonze X 1998 Phys. Rev. B 58 6224

Cited By

[1]	Wu Y F, Huang Y, Niu L, Zhang Y L, Li Y Q, Wang X Y 2012 J. Magn. Magn. Mater. 324 616
[2]	Deng L W, Ding L, Zhou K S, Huang S X, Hu Z W, Yang B C 2011 J. Magn. Magn. Mater. 323 1895
[3]	Muhammad J I, Rafaqat A K, Mizukami S, Miyazaki T 2011 J. Magn. Magn. Mater. 323 2137
[4]	Ri C H, Li L, Zhu L 2011 Acta Phys. Sin. 60 107102 (in Chinese) [李忠虎, 李林, 朱林 2011 物理学报 60 107102]
[5]	Ri C H, Li L, Qi Y 2012 J. Magn. Magn. Mater. 324 1498
[6]	Gorter E W 1957 Proc. IEE. 104B (Suppl) 255
[7]	Collomb A, Wolfers P, Obradors X 1986 J. Magn. Magn. Mater. 62 57
[8]	Collomb A 1987 Mat. Res. Bull. 22 753
[9]	Paoluzi A, Licci F, Moze O, Turilli G, Deriu A, Albanese G, Calabrese E 1988 J. Appl. Phys. 63 5074
[10]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[11]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1988 Phys. Rev. B 57 1505
[13]	Wang L, Maxisch T, Ceder G 2006 Phys. Rev. B 73 195107
[14]	Gajdoš M, Hummer K, Kresse G, Furthmüller J, Bechstedt F 2006 Phys. Rev. B 73 045112
[15]	Li Z W, Chen L F, Ong C K 2003 J. Appl. Phys. 94 5918
[16]	Li Z W, Chen L F, Wu Y P, Ong C K 2004 J. Appl. Phys. 96 534
[17]	Zhang H J, Yao X, Zhang L Y 2003 J. Phys. D: Appl. Phys. 36 730
[18]	Ghosez P, Michenaud J P, Gonze X 1998 Phys. Rev. B 58 6224

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