Electronic Structure and Magnetic Properties of FeTe, BiFeo3, SrFe12O19 and SrCoTiFe10O19 Compounds
DOI:
https://doi.org/10.15407/ujpe61.06.0523Keywords:
electronic structure, magnetic properties, FeTe, BiFeO3, SrFe12O19Abstract
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO3, SrFe12O19 and SrCoTiFe10O19) are studied using the density functional theory (DFT) methods. Manifestations of different types of chemical bonds in magnetism of these compounds are studied theoretically. Calculations of electronic structures of these systems are performed, by using the generalized gradient approximation (GGA) for the description of the exchange and correlation effects within DFT. For SrFe12O19 and SrCoTiFe10O19 hexaferrites, the GGA+U method is also employed to deal with strongly correlated 3d-electrons. The calculations have revealed distinctive features of the electronic structure of the investigated iron-based compounds with strongly correlated 3d-electrons, which can be responsible for their peculiar structural and magnetic properties.
References
Y. Mizuguchi and Y. Takano, J. Phys. Soc. Jpn. 79, 102001 (2010). https://doi.org/10.1143/JPSJ.79.102001
A. Martinelli, A. Palenzona, M. Tropeano, C. Ferdeghini, M. Putti, M.R. Cimberle, T.D. Nguyen, M. Affronte, and C. Ritter, Phys. Rev. B 81, 094115 (2010). https://doi.org/10.1103/PhysRevB.81.094115
R. Viennois, E. Giannini, D. van der Marel, and R. Cern?y, J. Solid State Chem. ? 183, 769 (2010). https://doi.org/10.1016/j.jssc.2010.01.024
S. Li, C. de la Cruz, Q. Huang, Y. Chen, J.W. Lynn, J. Hu, Y.-L. Huang, F.-C. Hsu, K.-W. Yeh, M.-K. Wu, and P. Dai, Phys. Rev. B 79, 054503 (2009). https://doi.org/10.1103/PhysRevB.79.054503
G.E. Grechnev, A.S. Panfilov, A.V. Fedorchenko, V.A. Desnenko, S.L. Gnatchenko, V. Tsurkan, J. Deisenhofer, A. Loidl, D.A. Chareev, O.S. Volkova, and A.N. Vasiliev, J. Magn. Magn. Mater. 324, 3460 (2012). https://doi.org/10.1016/j.jmmm.2012.02.065
X. Chen, P. Dai, D. Feng, T. Xiang, and F.-C. Zhang, Nat. Sci. Rev. 1 371 (2014). https://doi.org/10.1093/nsr/nwu007
G. Catalan and J.F. Scott, Adv. Mater. 21, 2463 (2009). https://doi.org/10.1002/adma.200802849
K.F. Wang, J.-M. Liu, and Z.F. Ren, Adv. Phys. 58, 321 (2009). https://doi.org/10.1080/00018730902920554
G.F. Dionne, Magnetic Oxides (Springer, Berlin, 2009). https://doi.org/10.1007/978-1-4419-0054-8
P. Novak, K. Knizek, M. Kupferling, R. Grossinger, and M.W. Pieper, Eur. Phys. J. B 43, 509 (2005). https://doi.org/10.1140/epjb/e2005-00084-8
P. Novak and J. Rusz, Phys. Rev. B 71, 184433 (2005). https://doi.org/10.1103/PhysRevB.71.184433
R.C. Pullar, Prog. Mater. Sci. 57, 1191 (2012). https://doi.org/10.1016/j.pmatsci.2012.04.001
L.S.I. Liyanage, S. Kim, Y.-K. Hong, J.-H. Park, S.C. Erwin, and S.-G. Kim, J. Magn. Magn. Mater. 348, 75 (2013). https://doi.org/10.1016/j.jmmm.2013.08.006
K. Ebnabbasi, M. Mohebbi, and C. Vittoria, J. Appl. Phys. 113 17C703 (2013). https://doi.org/10.1063/1.4793606
M. Feng, B. Shao, Y. Lu, and X. Zuo, J. Appl. Phys. 115 17D908 (2014). https://doi.org/10.1063/1.4865886
G.E. Grechnev, Low Temp. Phys. 35, 638 (2009). https://doi.org/10.1063/1.3224723
J.M. Wills, M. Alouani, P. Andersson, A. Delin, O. Eriksson, and A. Grechnev, Full-Potential Electronic Structure Method. Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Springer, Berlin, 2010). https://doi.org/10.1007/978-3-642-15144-6
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
A. Grechnev, R. Ahuja, and O. Eriksson, J. Phys. Condens. Matter 15, 7751 (2003). https://doi.org/10.1088/0953-8984/16/29/015
A. Subedi, L. Zhang, D.J. Singh, and M.H. Du, Phys. Rev.B 78, 134514 (2008). https://doi.org/10.1103/PhysRevB.78.134514
Y. Liu, R.K. Kremer, and C.T. Lin, Supercond.Sci. Technol. 24, 035012 (2011). https://doi.org/10.1088/0953-2048/24/3/035012
J.B. Neaton, C. Ederer, U.V. Waghmare, N.A. Spaldin, and K.M. Rabe1, Phys. Rev. B 71, 014113 (2005). https://doi.org/10.1103/PhysRevB.71.014113
S.J. Clark and J. Robertson, Appl. Phys. Lett. 90 132903 (2007). https://doi.org/10.1063/1.2716868
J.A. McLeod, Z.V. Pchelkina, L.D. Finkelstein, E.Z. Kurmaev, R.G. Wilks, A. Moewes, I.V. Solovyev, A.A. Belik, and E. Takayama-Muromachi, Phys. Rev. B 81, 144103 (2010). https://doi.org/10.1103/PhysRevB.81.144103
I. Sosnowska, W. Schafer, W. Kockelmann, K.H. Andersen, and I.O. Troyanchuk, Appl. Phys. A 74, [Suppl.], S1040 (2002). https://doi.org/10.1007/s003390201604
A.I. Liechtenstein, V.I. Anisimov, and J. Zaanen, Phys. Rev. B 52, 5467 (1995) https://doi.org/10.1103/PhysRevB.52.R5467
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