Abstract
Titanates with the perovskite structure, including ferroelectrics (e.g., BaTiO3) and ferromagnetic ones (e.g., YTiO3), are important functional materials. Recent theoretical studies predicted multiferroic states in strained EuTiO3 and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted LaTiO3. Our results reveal that the magnetism of Y0.5La0.5TiO3 sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 μ B /Ti. Furthermore, some configurations of Y0.5La0.5TiO3 exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real Y0.5La0.5TiO3 material with random A-site ions may exhibit interesting relaxor behaviors.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
E. Dagotto, Complexity in strongly correlated electronic systems, Science 309(5732), 257 (2005)
C. J. Fennie and K. M. Rabe, Magnetic and electric phase control in epitaxial EuTiO3 from first principles, Phys. Rev. Lett. 97(26), 267602 (2006)
J. H. Lee, L. Fang, E. Vlahos, X. L. Ke, Y. W. Jung, L. F. Kourkoutis, J. W. Kim, P. J. Ryan, T. Heeg, M. Roeckerath, V. Goian, M. Bernhagen, R. Uecker, P. C. Hammel, K. M. Rabe, S. Kamba, J. Schubert, J. W. Freeland, D. A. Muller, C. J. Fennie, P. Schiffer, V. Gopalan, E. Johnston-Halperin, and D. G. Schlom, A strong ferroelectric ferromagnet created by means of spin–lattice coupling, Nature 466(7309), 954 (2010)
N. C. Bristowe, J. Varignon, D. Fontaine, E. Bousquet, and P. Ghosez, Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites, Nat. Commun. 6, 6677 (2015)
M. Mochizuki and M. Imada, Orbital physics in the perovskite Ti oxides, New J. Phys. 6, 154 (2004)
X. Huang, Y. Tang, and S. Dong, Strain-engineered A-type antiferromagnetic order in YTiO3: A first-principles calculation, J. Appl. Phys. 113, 17E108 (2013)
Y. Weng, X. Huang, and S. Dong, Magnetic orders of LaTiO3 under epitaxial strain: A first-principles study, J. Appl. Phys. 115, 17E108 (2014)
L. Yang, Y. Weng, H. Zhang, and S. Dong, Strain driven sequential magnetic transitions in strained GdTiO3 on compressive substrates: A first-principles study, J. Phys.: Condens. Matter 26(47), 476001 (2014)
S. Dong, R. Yu, S. Yunoki, J. M. Liu, and E. Dagotto, Origin of multiferroic spiral spin order in the RMnO3 perovskites, Phys. Rev. B 78(15), 155121 (2008)
A. C. Komarek, H. Roth, M. Cwik, W. D. Stein, J. Baier, M. Kriener, F. Bouree, T. Lorenz, and M. Braden, Magnetoelastic coupling in RTiO3 (R=La, Nd, Sm, Gd, Y) investigated with diffraction techniques and thermal expansion measurements, Phys. Rev. B 75(22), 224402 (2007)
M. Cwik, T. Lorenz, J. Baier, R. Muller, G. Andre, F. Bouree, F. Lichtenberg, A. Freimuth, R. Schmitz, E. Muller-Hartmann, and M. Braden, Crystal and magnetic structure of LaTiO3: Evidence for non-degenerate t2g-orbitals, Phys. Rev. B 68(6), 060401 (2003)
G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47(1), 558 (1993)
G. Kresse and J. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54(16), 11169 (1996)
J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77(18), 3865 (1996)
S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: A LSDA+U study, Phys. Rev. B 57(3), 1505 (1998)
R. D. King-Smith and D. Vanderbilt, Thoery of polarization of crystalline solids, Phys. Rev. B 47(3), 1651 (1993)
J. Young and J. M. Rondinelli, Atomic scale design of polar perovskite oxides without second-order Jahn–Teller ions, Chem. Mater. 25(22), 4545 (2013)
E. Bousquet, M. Dawber, N. Stucki, C. Lichtensteiger, P. Hermet, S. Gariglio, J. M. Triscone, and P. Ghosez, Improper ferroelectricity in perovskite oxide artificial superlattices, Nature 452(7188), 732 (2008)
N. A. Benedek and C. J. Fennie, Hybrid improper ferroelectricity: A mechanism for controllable polarizationmagnetization coupling, Phys. Rev. Lett. 106(10), 107204 (2011)
H. M. Zhang, Y. K. Weng, X. Y. Yao, and S. Dong, Charge transfer and hybrid ferroelectricity in (YFeO3)n/(YTiO3)n magnetic superlattices, Phys. Rev. B 91(19), 195145 (2015)
J. Alaria, P. Borisov, M. S. Dyer, T. D. Manning, S. Lepadatu, M. G. Cain, E. D. Mishina, N. E. Sherstyuk, N. A. Ilyin, J. Hadermann, D. Lederman, J. B. Claridge, and M. J. Rosseinsky, Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric roomtemperature magnetically ordered components, Chem. Sci. 5(4), 1599 (2014)
H. M. Zhang, M. An, X. Y. Yao, and S. Dong, Orientationdependent ferroelectricity of strained PbTiO3 films, Front. Phys. 10(5), 107701 (2015)
J. M. Rondinelli and C. J. Fennie, Octahedral rotationinduced ferroelectricity in cation ordered perovskites, Adv. Mater. 24(15), 1961 (2012)
D. V. B. Murthy and G. Srinivasan, Broadband ferromagnetic resonance studies on influence of interface bonding on magnetoeletric effects in ferrite–ferroelectric composites, Front. Phys. 7, 418 (2012)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
An, M., Zhang, HM., Weng, YK. et al. Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on Y0.5La0.5TiO3 . Front. Phys. 11, 117501 (2016). https://doi.org/10.1007/s11467-015-0535-4
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11467-015-0535-4