The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles

Current Opinion in Solid State and Materials Science

Volumn 16, Issue 5, 2012, Pages 227-242

  Birol, Turan ^a   Benedek, Nicole A ^a,b   Das, Hena ^a   Wysocki, Aleksander L ^a   Mulder, Andrew T ^a   Abbett, Brian M ^a   Smith, Eva H ^a   Ghosh, Saurabh ^a   Fennie, Craig J ^a  

^a School of Operations Research and Industrial Engineering   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

Complex oxides; First principles; Magnetoelectric effect; Multiferroics

Indexed keywords

CALCULATIONS; CONDENSED MATTER PHYSICS; TRANSITION METAL OXIDES; TRANSITION METALS;

ADVANCED ELECTRONICS; COMPLEX OXIDES; DIELECTRIC AND MAGNETIC PROPERTIES; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; MICROSCOPIC MECHANISMS; MULTIFERROICS; RATIONAL DESIGN;

MAGNETOELECTRIC EFFECTS;

EID: 84868530042     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cossms.2012.08.002     Document Type: Review

References (152)

1. M.L. Cohen Predicting new solids and superconductors Science 234 1986 549 553
2. M.L. Cohen Predicting useful materials Science 261 1993 307 308
3. A. Franceschetti, and A. Zunger The inverse hand-structure problem of finding an atomic configuration with given electronic properties Nature 402 1999 60 63
4. N.A. Spaldin, and W.E. Pickett Computational design of multifunctional materials J Solid State Chem 176 2003 615 632
5. C.C. Fischer, K.J. Tibbetts, D. Morgan, and G. Ceder Predicting crystal structure by merging data mining with quantum mechanics Nat Mater 5 2006 641 646
6. J. Hafner, C. Wolverton, and G. Ceder Toward computational materials design: the impact of density functional theory on materials research MRS Bull 31 2006 659 665
7. R. Seshadri, S.L. Brock, A. Ramirez, M. Subramanian, and M.E. Thompson Advances in the development and growth of functional materials: toward the paradigm of materials by design MRS Bull 37 2012 682 690
8. T. Kimura, T. Goto, H. Shintani, K. Ishizaka, T. Arima, and Y. Tokura Magnetic control of ferroelectric polarization Nature 426 2003 55
9. T. hisa Arima Spin-driven ferroelectricity and magneto-electric effects in frustrated magnetic systems J Phys Soc Jpn 80 2011 052001
10. I.A. Sergienko, and E. Dagotto Role of the Dzyaloshinskii-Moriya interaction in multiferroic perovskites Phys Rev B 73 2006 094434
11. S. Picozzi, K. Yamauchi, B. Sanyal, I.A. Sergienko, and E. Dagotto Dual nature of improper ferroelectricity in a magnetoelectric multiferroic Phys Rev Lett 99 2007 227201
12. I.A. Sergienko, C. Sen, and E. Dagotto Ferroelectricity in the magnetic E-phase of orthorhombic perovskites Phys Rev Lett 97 2006 227204
13. H. Katsura, N. Nagaosa, and A.V. Balatsky Spin current and magnetoelectric effect in noncollinear magnets Phys Rev Lett 95 2005 057205
14. 3 perovskites (m = V, Cr, Mn, Fe, Co) Phys Rev B 84 2011 104440
15. 3 from first principles Phys Rev Lett 73 1994 1861 1864
16. 3 Phys Rev B 53 1996 5047 5050
17. 3 films: first-principles-based computations and phenomenology Phys Rev B 83 2011 020102
18. W. Ren, and L. Bellaiche Prediction of the magnetotoroidic effect from atomistic simulations Phys Rev Lett 107 2011 127202
19. D. Sichuga, W. Ren, S. Prosandeev, and L. Bellaiche Chiral patterns of tilting of oxygen octahedra in zero-dimensional ferroelectrics and multiferroics: a first principle-based study Phys Rev Lett 104 2010 207603
20. P. Hohenberg, and W. Kohn Inhomogeneous electron gas Phys Rev 136 1964 B864 B871
21. W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys Rev 140 1965 A1133 A1138
22. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Rev Mod Phys 64 1992 1045 1097
23. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi Phonons and related crystal properties from density-functional perturbation theory Rev Mod Phys 73 2001 515 562
24. J.M. Rondinelli, and N.A. Spaldin Structure and properties of functional oxide thin films: insights from electronic-structure calculations Adv Mater 23 2011 3363 3381
25. W.F. Brown, R.M. Hornreich, and S. Shtrikman Upper bound on the magnetoelectric susceptibility Phys Rev 168 1968 574 577
26. D. Vanderbilt, Private communication.
27. R.E. Newnham Phase transformations in smart materials Acta Crystallogr Sect A 54 1998 729 737
28. Y. Tokura Critical features of colossal magnetoresistive manganites Rep Prog Phys 69 2006 797
29. Y. Tokura Multiferroics-toward strong coupling between magnetization and polarization in a solid J Mag Mag Mater 310 2007 1145 1150
30. 3 from first principles Phys Rev Lett 97 2006 267602
31. M. Fiebig Revival of the magnetoelectric effect J Phys D: Appl Phys 38 2005 R123
32. M. Fiebig, and N.A. Spaldin Current trends of the magnetoelectric effect Eur Phys J B 71 2009 293 297
33. P. Curie J Phys 3 1894 393
34. D. Astrov Sov Phys JETP-USSR 11 1960 708 709
35. L. Landau, L. Pitaevskii, and E. Lifshitz Electrodynamics of continuous media 1984 Butterworth Heinemann
36. Borovik-Romanov, Grimmer H. Magnetic properties, volume D of international tables for crystallography. John Wiley & Sons, Ltd. p. 105-49.
37. J. Íñiguez First-principles approach to lattice-mediated magnetoelectric effects Phys Rev Lett 101 2008 117201
38. W. Cochran Effective ionic charge in crystals Nature 191 1961 60 &
39. P. Ghosez, J. Michenaud, and X. Gonze Dynamical atomic charges: the case of ABO(3) compounds Phys Rev B 58 1998 6224 6240
40. 3 and other perovskites Phys Rev 157 1967 429 &
41. W. Cochran, and R. Cowley Dielectric constants and lattice vibrations J Phys Chem Solids 23 1962 447 &
42. Scaramucci A, Bousquet E, Mostovoy M, Spaldin NA. Linear magnetoelectric effect by orbital magnetism. ArXiv e-prints; 2012.
43. 3 and related materials from first-principles calculations Phys Rev Lett 103 2009 267205
44. J.C. Wojdeł, and J. Íñiguez Ab initio indications for giant magnetoelectric effects driven by structural softness Phys Rev Lett 105 2010 037208
45. E. Bousquet, N.A. Spaldin, and K.T. Delaney Unexpectedly large electronic contribution to linear magnetoelectricity Phys Rev Lett 106 2011 107202
46. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 1996 11169 11186
47. K. Yosida Theory of magnetism 2001 Springer
48. Cohen Tannoudji Claude, Diu B, Laloe F. Quantum mechanics. Wiley-Interscience; 1992.
49. M. Mostovoy, A. Scaramucci, N.A. Spaldin, and K.T. Delaney Temperature-dependent magnetoelectric effect from first principles Phys Rev Lett 105 2010 087202
50. X.-L. Qi, T.L. Hughes, and S.-C. Zhang Topological field theory of time-reversal invariant insulators Phys Rev B 78 2008 195424
51. A.M. Essin, J.E. Moore, and D. Vanderbilt Magnetoelectric polarizability and axion electrodynamics in crystalline insulators Phys Rev Lett 102 2009 146805
52. A.M. Essin, A.M. Turner, J.E. Moore, and D. Vanderbilt Orbital magnetoelectric coupling in band insulators Phys Rev B 81 2010 205104
53. A. Malashevich, I. Souza, S. Coh, and D. Vanderbilt Theory of orbital magnetoelectric response New J Phys 12 2010 053032
54. T. Thonhauser Int J Mod Phys B 25 2011 1429 1458
55. T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta Orbital magnetization in periodic insulators Phys Rev Lett 95 2005 137205
56. D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta Orbital magnetization in crystalline solids: multi-band insulators, Chern insulators, and metals Phys Rev B 74 2006 024408
57. R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt Orbital magnetization in extended systems ChemPhysChem 6 2005 1815 1819
58. F. Wilczek Two applications of axion electrodynamics Phys Rev Lett 58 1987 1799 1802
59. M. Franz High-energy physics in a new guise Physics 1 2008 36
60. M.Z. Hasan, and C.L. Kane Colloquium: topological insulators Rev Mod Phys 82 2010 3045 3067
61. G.H. Wannier The structure of electronic excitation levels in insulating crystals Phys Rev 52 1937 191 197
62. N. Marzari, and D. Vanderbilt Maximally localized generalized Wannier functions for composite energy bands Phys Rev B 56 1997 12847 12865
63. S. Coh, D. Vanderbilt, A. Malashevich, and I. Souza Chern-Simons orbital magnetoelectric coupling in generic insulators Phys Rev B 83 2011 085108
64. 3 from first principles. ArXiv e-prints; 2012.
65. 3 Phys Rev Lett 102 2009 117602
66. E. Bousquet, and N. Spaldin Induced magnetoelectric response in Pnma perovskites Phys Rev Lett 107 2011 197603
67. A. Filippetti, and N.A. Hill Coexistence of magnetism and ferroelectricity in perovskites Phys Rev B 65 2002 195120
68. 10 problem Phys Rev Lett 108 2012 137202
69. C.J. Fennie Ferroelectrically induced weak ferromagnetism by design Phys Rev Lett 100 2008 167203
70. 3 J Phys Condens Matter 20 2008 434219
71. D.L. Fox, and J.F. Scott J Phys C Solid State Phys 10 1977 L329 331
72. 3 Phys Rev Lett 103 2009 047601
73. Y. Inaguma, M. Yoshida, and T. Katsumata J Am Chem Soc 130 2008 6704 6705
74. J.Y. Son, G. Lee, M.H. Jo, H. Kim, H.M. Jung, and Y.H. Shin J Am Chem Soc 131 2009 8386 8387
75. A. Aimi, T. Katsumata, D. Mori, D. Fu, M. Itoh, and T. Kyomen Inorg Chem 50 2011 6392 6398
76. N.A. Benedek, and C.J. Fennie Hybrid improper ferroelectricity: a mechanism for controllable polarization-magnetization coupling Phys Rev Lett 106 2011 107204
77. 7 Phys Rev B 84 2011
78. E. Bousquet, M. Dawber, N. Stucki, C. Lichtensteiger, P. Hermet, and S. Gariglio Improper ferroelectricity in perovskite oxide artificial superlattices Nature 452 2008 732 737
79. T. Fukushima, A. Stroppa, S. Picozzi, and J.M. Perez-Mato Large ferroelectric polarization in the new double perovskite nalamnwo6 induced by non-polar instabilities Phys Chem Chem Phys 13 2011 12186 12190
80. J.M. Rondinelli, and C.J. Fennie Octahedral rotation-induced ferroelectricity in cation ordered perovskites Adv Mater 24 2012 1961
81. M.W. Lufaso, and P.M. Woodward Prediction of the crystal structures of perovskites using the software program SPuDS Acta Cryst B 57 2001 725 738
82. Benedek NA, Mulder AT, Fennie CJ. Polar octahedral rotations: a path to new multifunctional materials. J Solid State Chem, in press. http://dx.doi.org/10.1016/j.jssc.2012.04.012.
83. W. Baltensperger Influence of magnetic order on conduction electrons and phonons in magnetic semiconductors J Appl Phys 41 1970 1052 1054
84. G. Lawes, A. Ramirez, C. Varma, and M. Subramanian Magnetodielectric effects from spin fluctuations in isostructural ferromagnetic and antiferromagnetic systems Phys Rev Lett 91 2003
85. 4 from first principles Phys Rev Lett 96 2006 205505
86. R. Sabiryanov, and S. Jaswal Magnons and magnon-phonon interactions in iron Phys Rev Lett 83 1999 2062 2064
87. 3 Phys Rev B 64 2001 054415
88. R. Ranjan, H.S. Nabi, and R. Pentcheva Electronic structure and magnetism of eutio 3: a first-principles study J Phys Condens Matter 19 2007 406217
89. 3 as seen from hybrid hartree-fock density functional calculations Phys Rev B 83 2011 214421
90. 3 (M = Ti, Zr, and Hf): experimental and first-principles approaches Inorg Chem 51 2012 4560 4567
91. Birol T, Fennie CJ, in preparation.
92. 3 Nature 430 2004 758 761
93. J.H. Lee, L. Fang, E. Vlahos, X. Ke, Y.W. Jung, and L.F. Kourkoutis A strong ferroelectric ferromagnet created by means of spin-lattice coupling Nature 466 2010 954 958
94. 3 Phys Rev B 51 1995 11501 11506
95. C. Zener Interaction between the d shells in the transition metals Phys Rev 81 1951 440 444
96. 3 from first principles Phys Rev Lett 104 2010 207204
97. 3 from first principles Phys Rev Lett 107 2011 067601
98. H. Sakai, J. Fujioka, T. Fukuda, D. Okuyama, D. Hashizume, and F. Kagawa Phys Rev Lett 107 2011 137601
99. V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method J Phys Condens Matter 9 1997 767
100. H.J. Kulik, M. Cococcioni, D.A. Scherlis, and N. Marzari Density functional theory intranstion-metal chemistry: a self-consistent Hubbard-u approach Phys Rev Lett 97 2006 103001
101. A. Georges, G. Kotliar, W. Krauth, and M.J. Rozenberg Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Rev Mod Phys 68 1996 12 125
102. G. Kotliar, S.Y. Savrasov, K. Haule, V.S. Oudovenko, O. Parcollet, and C.A. Marianetti Electronic structure calculations with dynamical mean-field theory Rev Mod Phys 78 2006 865 951
103. W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal Quantum Monte Carlo simulations of solids Rev Mod Phys 73 2001 33 83
104. E. Pavarini, S. Biermann, A. Poteryaev, A.I. Lichtensteni, A. Georges, and O.K. Andersen Mott transition and supression of orbtial fluctuations in orthorhombic 3d(1) perovskites Phys Rev Lett 92 2004 176403
105. T.V. Ramakrishnan, H.R. Krishnamurthy, S.R. Hassan, and G.V. Pai Theory of insulator metal transition and cololssal magnetoresistance in doped manganites Phys Rev Lett 92 2004 157203
106. 2 Phys Rev Lett 94 2005 026404
107. M.J. Han, X. Wang, C.A. Marianetti, and A.J. Millis Dynamical mean-field theory of nickelate superlattices Phys Rev Lett 107 2011 206804
108. J. Hong, A. Stroppa, J. Íñiguez, S. Picozzi, and D. Vanderbilt Spin-phonon coupling effects in transition-metal perovskites: a DFT + u and hybrid-functional study Phys Rev B 85 2012 054417
109. J. Heyd, G.E. Scuseria, and M. Ernzerhof Hybrid functionals based on a screened coulomb potential" [J. Chem. Phys. 2003; 118: 8207] J Chem Phys 124 2006 219906
110. T.M. Henderson, J. Paier, and G.E. Scuseria Accurate treatment of solids with the HSE screened hybrid Phys Stat Solid B 248 2011 767 774
111. T. Archer, C.D. Pemmaraju, S. Sanvito, C. Franchini, J. He, and A. Filippetti Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods Phys Rev B 84 2011 115114
112. 3 revisited using the projector augmented wave method: performance of hybrid and semilocal functionals Phys Rev B 78 2008 104116
113. 3: a hybrid functional and self-consistent GW + vertex-corrections study Phys Rev B 81 2010 085213
114. J. van Suchtelen Product properties: a new application of composite materials Philips Res Rep 27 1972 28
115. L. Mitoseriuab, and V. Buscagliac Intrinsic/extrinsic interplay contributions to the functional properties of ferroelectric-magnetic composites Phase Transit 79 2006 1095
116. C.-G. Stefanita From bulk to nano vol. 117 2008 Springer
117. P.-E. Janolin, N.A. Pertsev, D. Sichuga, and L. Bellaiche Giant direct magnetoelectric effect in strained multiferroic heterostructures Phys Rev B 85 2012 140401
118. P. Lukashev, R.F. Sabirianov, and K. Belashchenko Theory of the piezomagnetic effect in Mn-based antiperovskites Phys Rev B 78 2008 184414
119. 3 multilayers: ferroelectric control of magnetism Phys Rev Lett 97 2006 047201
120. M. Fechner, I.V. Maznichenko, S. Ostanin, A. Ernst, J. Henk, and P. Bruno Magnetic phase transition in two-phase multiferroics predicted from first principles Phys Rev B 78 2008 212406
121. M. Fechner, S. Ostanin, and I. Mertig Effect of the surface polarization in polar perovskites studied from first principles Phys Rev B 77 2008 094112
122. M. Fechner, S. Ostanin, and I. Mertig Effect of oxidation of the ultrathin fe electrode material on the strength of magnetoelectric coupling in composite multiferroics Phys Rev B 80 2009 094405
123. K. Yamauchi, B. Sanyal, and S. Picozzi Interface effects at a half-metal/ferroelectric junction Appl Phys Lett 91 2007 062506
124. 3 (0 0 1) interface: a first-principles study Phys Rev B 78 2008 104405
125. J.M. Rondinelli, M. Stengel, and N.A. Spaldin Carrier-mediated magnetoelectricity in complex oxide heterostructures Nat Nanotechnol 3 2008 46
126. C.-G. Duan, J.P. Velev, R.F. Sabirianov, Z. Zhu, J. Chu, and S.S. Jaswal Surface magnetoelectric effect in ferromagnetic metal films Phys Rev Lett 101 2008 137201
127. 3 (0 0 1) interface: an ab initio study Appl Phys Lett 95 2009 052501
128. C.-G. Duan, C.-W. Nan, S.S. Jaswal, and E.Y. Tsymbal Universality of the surface magnetoelectric effect in half-metals Phys Rev B 79 2009 140403
129. J.D. Burton, and E.Y. Tsymbal Prediction of electrically induced magnetic reconstruction at the manganite/ferroelectric interface Phys Rev B 80 2009 174406
130. T.V. Ramakrishnan Modelling colossal magnetoresistance manganites J Phys Condens Matter 19 2007 125211
131. J.P. Perdew, and M. Levy Physical content of the exact Kohn-Sham orbital energies: band gaps and derivative discontinuities Phys Rev Lett 51 1983 1884 1887
132. L.J. Sham, and M. Schlüter Density-functional theory of the energy gap Phys Rev Lett 51 1983 1888 1891
133. M. Stengel, P. Aguado-Puente, N.A. Spaldin, and J. Junquera Band alignment at metal/ferroelectric interfaces: insights and artifacts from first principles Phys Rev B 83 2011 235112
134. M. Weisheit, S. Fähler, A. Marty, Y. Souche, C. Poinsignon, and D. Givord Electric field-induced modification of magnetism in thin-film ferromagnets Science 315 2007 349
135. T. Maruyama, Y. Shiota, T. Nozaki, K. Ohta, N. Toda, and M. Mizuguchi Large voltage-induced magnetic anisotropy change in a few atomic layers of iron Nat Nanotechnol 4 2009 158
136. 20 alloy layers Appl Phys Exp 2 2009 063001
137. D. Chiba, M. Sawicki, Y. Nishitani, Y. Nakatani, F. Matsukura, and H. Ohno Magnetization vector manipulation by electric fields Nature 455 2008 515
138. K. Ohta, T. Maruyama, T. Nozaki, M. Shiraishi, T. Shinjo, and Y. Suzuki Voltage control of in-plane magnetic anisotropy in ultrathin Fe/n-GaAs (0 0 1) schottky junctions Appl Phys Lett 94 2009 032501
139. 3 (1 0 0) epitaxial structures Appl Phys Lett 94 2009 022504
140. C.-G. Duan, J.P. Valev, R.F. Sabirianov, W.N. Mei, S.S. Jaswal, and E. Tsymbal Tailoring magnetic anisotropy at the ferromagnetic/ferroelectric interface Appl Phys Lett 92 2008 122905
141. K. Nakamura, R. Shimabukuro, Y. Fujiwara, T. Akiyama, T. Ito, and A.J. Freeman Giant modification of the magnetocrystalline anisotropy in transition-metal monolayers by an external electric field Phys Rev Lett 102 2009 187201
142. M. Tsujikawa, and T. Oda Finite electric field effects in the large perpendicular magnetic anisotropy surface Pt/Fe/Pt (0 0 1): a first-principles study Phys Rev Lett 102 2009 247203
143. H. Zhang, M. Ritcher, K. Koepernik, I. Opahle, F. Tasnadi, and H. Eschrig Electric-field control of surface magnetic anisotropy: a density functional approach New J Phys 11 2009 043007
144. M.K. Niranjan, C.-G. Duan, S.S. Jaswal, and E.Y. Tsymbal Electric field effect on magnetization at the Fe/MgO (0 0 1) interface Appl Phys Lett 96 2010 222504
145. E. Dagotto Complexity in strongly correlated electronic systems Science 309 2005 257 262
146. E. Dagotto, and Y. Tokura Strongly correlated electronic materials: present and future MRS Bull 33 2008 1037 1045
147. A.V. Boris, Y. Matiks, E. Benckiser, A. Frano, P. Popovich, and V. Hinkov Dimensionality control of electronic phase transitions in nickel-oxide superlattices Science 332 2011 937 940
148. H.W. Jang, D.A. Felker, C.W. Bark, Y. Wang, M.K. Niranjan, and C.T. Nelson Metallic and insulating oxide interfaces controlled by electronic correlations Science 331 2011 886 889
149. J. Mannhart, and D.G. Schlom Oxide interfacesäîan opportunity for electronics Science 327 2010 1607 1611
150. I.E. Dzyaloshinskii Thermodynamic theory of weak ferromagnetism in antiferromagnetic substances Sov Phys - JETP 5 1957 1259 1272
151. T. Moriya Anisotropic superexchange interaction and weak ferromagnetism Phys Rev 120 1960 91
152. E.A. Turov Can the magnetoelectric effect coexist with weak piezomagnetism and ferromagnetism? Physics - Uspekhi 37 1994 303