Structural Design and Characterization of BaMg_{x}Co_{2-x}Fe_{16}O_{27} Hexaferrites Based on ab initio Computations

• Authors: M. Bakhtiari , G. Nabiyouni , A. Besharati-Seidani
• Languages of publication: EN

Abstracts

EN

Structural design of barium hexaferrites BaMg_xCo_{2-x}Fe_{16}O_{27} (x=0.0, 1, 2) has been studied, and the magnetic and electronic structure of that has then been investigated using first principle total energy calculation. All calculations are based on the density functional theory. In order to improve the description of strongly correlated 3d electrons of iron, the general gradient approximation plus Hubbard U (GGA+U) method is used. We found that in the lowest energy configuration Mg and Co ions preferentially occupy the 6g sites. With the increase of Mg content x, the energy gap of BaMg_xCo_{2-x}Fe_{16}O_{27} increases but the lattice constant of unit cell decreases. The magnetic moment of the unit cell for Mg content x=0, 1, and 2 are calculated to be 52, 49 and 46 μ_{B}/cell, respectively, in agreement with previous experimental results. The substitutions of Mg and Co at the BaFe_2^{2+}Fe_{16}^{3+}O_{27} decrease electrical conductivity and transit it from a half-metal to semiconductor material. Based on our calculations on electronic band structure, the BaFe_2Fe_{16}O_{27} (BFFO) is a weak half-metal, but BaMg_2Fe_{16}O_{27} (BMFO), BaMgCoFe_{16}O_{27} (BMCFO) and BaCo_2Fe_{16}O_{27} (BCFO) are semiconductors. The electrical resistivity increases by increasing Mg and Co contents due to increase in porosity which prevents the hopping of charge carriers.

Keywords

EN

75.50.Gg; 71.20.-b; 75.75.-c; 71.15.Mb; 71.15.Dx

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 75.50.Gg: Ferrimagnetics
• 75.75.-c: Magnetic properties of nanostructures
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.15.Dx: Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 6
• Pages: 1288-1292

Dates

published

2014-12

received

2014-02-07

(unknown)

2014-11-07

Contributors

author

M. Bakhtiari

• Department of Physics, Faculty of Science, Arak University, Arak 3815688943, Iran

author

G. Nabiyouni

• Department of Physics, Faculty of Science, Arak University, Arak 3815688943, Iran

author

A. Besharati-Seidani

• Department of Chemistry, Malek Ashtar University of Technology, Tehran, Iran

References

• [1] M. Ahmad, F. Aen, M.U. Islam, S.B. Niazi, M.U. Rana, Ceram. Int. 37, 3691 (2011), doi: 10.1016/j.ceramint.2011.06.031
• [2] S. Gunes, S.K. Akay, A. Kara, Acta Phys. Pol. A 125, 538 (2014), doi: 10.12693/APhysPolA.125.538
• [3] M.A. Iqbal, W. Tahir, G. MurtazaRai, N.A. Noor, S. Ali, K.T. Kubra, Ceram. Int. 38, 3757 (2012), doi: 10.1016/j.ceramint.2012.01.021
• [4] M.A. Ahmed, N. Okasha, R.M. Kershi, Physica B 405, 3223 (2010), doi: 10.1016/j.physb.2010.04.047
• [5] M.J. Iqbal, R. A. Khan, S. Mizukami, T. Miyazaki, J. Magn. Magn. Mater. 323, 2137 (2011), doi: 10.1016/j.jmmm.2011.03.009
• [6] Y. Wu, Y. Huang, L. Niu, Y. Zhang, Y. Li, X. Wang, J. Magn. Magn. Mater. 324, 616 (2012), doi: 10.1016/j.jmmm.2011.08.054
• [7] D.M. Hemeda, A. Al-Sharif, O.M. Hemeda, J. Magn. Magn. Mater. 315, L1 (2007), doi: 10.1016/j.jmmm.2006.12.019
• [8] S.M. Attia, A.M. Abo El Ata, D. El Kony, J. Magn. Magn. Mater. 270, 142 (2004), doi: 10.1016/j.jmmm.2003.08.010
• [9] C.M. Fang, F. Kools, R. Metselaar, G. de With, R.A. de Groot, J. Phys. Condens. Matter. 15, 6229 (2003), doi: 10.1088/0953-8984/15/36/311
• [10] M. Feng, B. Shao, J. Wu, X. Zuo, J. Appl. Phys. 113, 17D909 (2013), doi: 10.1063/1.4795821
• [11] L.S.I. Liyanage, S. Kim, Y.-K. Hong, J.-H. Park, S.C. Erwin, S.-G. Kim, J. Magn. Magn. Mater. 348, 75 (2013), doi: 10.1016/j.jmmm.2013.08.006
• [12] C.H. Ri, L. Li, Y. Qi, J. Magn. Magn. Mater. 324, 1498 (2012), doi: 10.1016/j.jmmm.2011.11.041
• [13] S. Baroni, P. Giannozzi, A. Testa, Phys. Rev. Lett. 58, 1861 (1987), doi: 10.1103/PhysRevLett.58.1861
• [14] K. Laasonen, A. Pasquarello, R. Car, C. Lee, D. Vanderbilt, Phys. Rev. B 47, 10142 (1993), doi: 10.1103/PhysRevB.47.10142
• [15] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [16] W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965), doi: 10.1103/PhysRev.140.A1133
• [17] P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964), doi: 10.1103/PhysRev.136.B864
• [18] P. Giannozzi S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, J. Phys. Condens. Matter 21, 395502 (2009) [http://www.quantum-espresso.org], doi: 10.1088/0953-8984/21/39/395502
• [19] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976), doi: 10.1103/PhysRevB.16.1746
• [20] E.W. Gorter, in: Proc. IEE104B 104(5S), 255 (1957), doi: 10.1049/pi-b-1.1957.0042
• [21] M.A. Ahmed, N. Okasha, M. Oaf, R.M. Kershi, J. Magn. Magn. Mater. 314, 128 (2007), doi: 10.1016/j.jmmm.2006.11.212
• [22] A. Collomb, P. Wolfers, X. Obradors, J. Magn. Magn. Mater. 62, 57 (1986), doi: 10.1016/0304-8853(86)90734-1
• [23] A. Collomb, O. Abdelkader, P. Wolfers, J.C. Guitel, J. Magn. Magn. Mater. 58, 247 (1986), doi: 10.1016/0304-8853(86)90444-0

Identifiers

DOI

10.12693/APhysPolA.126.1288