M. E. Lines, A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon, ed. 1, 1977).
J. F. Scott, C. A. Paz de Araujo, Ferroelectric memories. Science 246, 1400–1405 (1989).
J. F. Scott, Applications of modern ferroelectrics. Science 315, 954–959 (2007).
V. Garcia et al., Giant tunnel electroresistance for non-destructive readout of ferroelectric states. Nature 460, 81–84 (2009).
C. R. Bowen, H. A. Kim, P. M. Weaver, S. Dunn, Piezoelectric and ferroelectric materials and structures for energy harvesting applications. Energy Environ. Sci. 7, 25–44 (2014).
L. W. Martin, A. M. Rappe, Thin-film ferroelectric materials and their applications. Nat. Rev. Mater. 2, 16087 (2017).
T. Y. Kim, S. K. Kim, S.-W. Kim, Application of ferroelectric materials for improving output power of energy harvesters. Nano Converg. 5, 30 (2018).
A. Chanthbouala et al., A ferroelectric memristor. Nat. Mater. 11, 860–864 (2012).
H. Huang, Ferroelectric photovoltaics. Nat. Photonics 4, 134–135 (2010).
Y. Li, D. J. Singh, Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2Se6 and Sn2P2Se6. Phys. Rev. Mater. 1, 075402 (2017).
N. A. Spaldin, R. Ramesh, Advances in magnetoelectric multiferroics. Nat. Mater. 18, 203–212 (2019).
N. A. Spaldin, Multiferroics beyond electric-field control of magnetism. Proc. R. Soc. A 476, 20190542 (2020).
W. Chen et al., Understanding thermoelectric properties from high-throughput calculations: Trends, insights, and comparisons with experiment. J. Mater. Chem. C 4, 4414–4426 (2016).
F. Ricci et al., An ab initio electronic transport database for inorganic materials. Sci. Data 4, 170085 (2017).
X. Li, Z. Zhang, Y. Yao, H. Zhang, High throughput screening for two-dimensional topological insulators. 2D Mater. 5, 045023 (2018).
Z. Zhang et al., High-throughput screening and automated processing toward novel topological insulators. J. Phys. Chem. Lett. 9, 6224–6231 (2018).
K. Choudhary, K. F. Garrity, F. Tavazza, High-throughput discovery of topologically non-trivial materials using spin-orbit spillage. Sci. Rep. 9, 8534 (2019).
E. Kroumova, M. I. Aroyo, J. M. Perez-Mato, Prediction of new displacive ferroelectrics through systematic pseudosymmetry search. Results for materials with Pba2 and Pmc21 symmetry. Acta Crystallogr. B 58, 921–933 (2002).
J. W. Bennett, K. F. Garrity, K. M. Rabe, D. Vanderbilt, Hexagonal abc semiconductors as ferroelectrics. Phys. Rev. Lett. 109, 167602 (2012).
K. F. Garrity, High-throughput first-principles search for new ferroelectrics. Phys. Rev. B 97, 024115 (2018).
T. E. Smidt, S. A. Mack, S. E. Reyes-Lillo, A. Jain, J. B. Neaton, An automatically curated first-principles database of ferroelectrics. Sci. Data 7, 72 (2020).
K. F. Garrity, K. M. Rabe, D. V. Hyperferroelectrics, Proper ferroelectrics with persistent polarization. Phys. Rev. Lett. 112, 127601 (2014).
G. Petretto et al., High-throughput density-functional perturbation theory phonons for inorganic materials. Sci. Data 5, 180065 (2018).
G. Petretto, X. Gonze, G. Hautier, G.-M. Rignanese, Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective. Comput. Mater. Sci. 144, 331–337 (2018).
A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater. 1, 011002 (2013).
F. H. Allen, G. Bergerhoff, R. Sievers, Crystallographic Databases (International Union of Crystallography, Chester, United Kingdom, 1987).
D. Zagorac, H. Müller, S. Ruehl, J. Zagorac, S. Rehme, Recent developments in the inorganic crystal structure database: Theoretical crystal structure data and related features. J. Appl. Crystallogr. 52, 918–925 (2019).
C. Röhr, R. George, Crystal structure of barium antimonide oxide, Ba4Sb2O. Z. Kristallogr. 211, 478 (1996).
S. V. Krivovichev, Minerals with antiperovskite structure: A review. Z. Kristallogr. 223, 109–113 (2008).
M. Bilal, S. Jalali-Asadabadi, R. Ahmad, I. Ahmad, Electronic properties of antiperovskite materials from state-of-the-art density functional theory. J. Chem. 2015, 495131 (2015).
D. A. Freedman, T. A. Arias, Impact of octahedral rotations on Ruddlesden-Popper phases of antiferrodistortive perovskites. arXiv [Preprint] (2009). https://arxiv.org/abs/0901.0157. Accessed 18 December 2020.
T. Xu, T. Shimada, J. Wang, T. I. Kamura, Antiferroelectric and antiferrodistortive phase transitions in Ruddlesden-Popper Pb2TiO4 from first-principles. Coupl. Syst. Mech. 6, 29–40 (2017).
Y. Zhang, M. P. K. Sahoo, T. Shimada, T. Kitamura, J. Wang, Strain-induced improper ferroelectricity in Ruddlesden-Popper perovskite halides. Phys. Rev. B 96, 144110 (2017).
Y. Zhang, J. Wang, P. Ghosez, Unraveling the suppression of oxygen octahedra rotations in A3B2O7 Ruddlesden-Popper compounds: Engineering multiferroicity and beyond. Phys. Rev. Lett. 125, 157601 (2020).
C. Hadenfeldt, H.U. Terschüren, Darstellung und Kristallstruktur der Strontium und Bariumpnictidoxide Sr4P2O, Sr4As2O, Ba4P2O und Ba4As2O. Z. Anorg. Allg. Chem. 597, 69–78 (1991).
H. Limartha, B. Eisenmann, H. Schäfer, H. A. Graf, Preparation and crystal structure of Ca4Sb2O. Z. Naturforsch. B Chem. Sci. 35, 1518–1524 (1980).
N. A. Benedek, J. M. Rondinelli, H. Djani, P. Ghosez, P. Lightfoot, Understanding ferroelectricity in layered perovskites: New ideas and insights from theory and experiments. Dalton Trans. 44, 10543–10558 (2015).
Karin. M. Rabe, “Antiferroelectricity in oxides: A reexamination”, in Functional Metal Oxides: New Science and Novel Applications, S. B. Ogale, T. V. Venkatsan, M. G. Blamire, Eds. (John Wiley, 2013), pp. 221–244.
C. Kittel, Theory of antiferroelectric crystals. Phys. Rev. 82, 729 (1951).
C. Milesi-Brault et al., Archetypal soft-mode-driven antipolar transition in francisite Cu3Bi(SeO3)2O2Cl. Phys. Rev. Lett. 124, 097603 (2020).
M. Veithen, P. Ghosez, First-principles study of the dielectric and dynamical properties of lithium niobate. Phys. Rev. B 65, 214302 (2002).
R. Zhang, M. S. Senn, M. A. Hayward, Directed lifting of inversion symmetry in Ruddlesden–Popper oxide–fluorides: Toward ferroelectric and multiferroic behavior. Chem. Mater. 28, 8399–8406 (2016).
Y. Zhang, T. Shimada, T. Kitamura, J. Wang, Ferroelectricity in Ruddlesden–Popper chalcogenide perovskites for photovoltaic application: The role of tolerance factor. J. Phys. Chem. Lett. 8, 5834–5839 (2017).
R. Zhang et al., La2 SrCr2 O7: Controlling the tilting distortions of n = 2 Ruddlesden–Popper phases through a-site cation order. Inorg. Chem. 55, 8951–8960 (2016).
I. B. Sharma, D. Singh, Solid state chemistry of Ruddlesden-Popper type complex oxides. Bull. Mater. Sci. 21, 363–374 (1998).
Y. F. Nie et al., Atomically precise interfaces from non-stoichiometric deposition. Nat. Commun. 5, 4530 (2014).
Ph. Ghosez, J.-P. Michenaud, X. Gonze, Dynamical atomic charges: The case of ABO3 compounds. Phys. Rev. B 58, 6224–6240 (1998).
P. Ghosez, X. Gonze, J. P. Michenaud, Coulomb interaction and ferroelectric instability of BaTiO3. Europhys. Lett. 33, 713–718 (1996).
R. Dronskowski, P. E. Bloechl, Crystal orbital Hamilton populations (COHP): Energy-resolved visualization of chemical bonding in solids based on density-functional calculations. J. Phys. Chem. A97, 8617–8624 (1993).
S. Maintz, V. L. Deringer, A. L. Tchougreeff, R. Dronskowski, LOBSTER: A tool to extract chemical bonding from plane-wave based DFT. J. Comput. Chem. 37, 1030–1035 (2016).
R. Nelson et al., LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional-theory. J. Comput. Chem. 41, 1931–1940 (2020).
A. C. Garcia-Castro, N. A. Spaldin, A. H. Romero, E. Bousquet, Geometric ferroelectricity in fluoroperovskites. Phys. Rev. B 89, 104107 (2014).
M. Khedidji, D. Amoroso, H. Djani, Microscopic mechanisms behind hyperferroelectricity. Phys. Rev. B 103, 014116 (2021).
E. Bousquet, N. A. Spaldin, P. Ghosez, Strain-induced ferroelectricity in simple rocksalt binary oxides. Phys. Rev. Lett. 104, 037601 (2010).
V. Goian et al., Making EuO multiferroic by epitaxial strain engineering. Commun. Mater. 1, 74 (2020).
S. M. Young, Z. Fan, A. M. Rappe, First-principles calculation of the bulk photovoltaic effect in bismuth ferrite. Phys. Rev. Lett. 109, 236601 (2012).
Y. Peng, S. Chiou, C. Hsiao, C. Ouyang, C.-H. Tu, Remarkably enhanced photovoltaic effects and first-principles calculations in neodymium doped BiFeO3. Sci. Rep. 4, 45164 (2017).
I. Grinberg et al., Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials. Nature 503, 509–512 (2013).
J. He, C. Franchini, J. M. Rondinelli, Lithium niobate-type oxides as visible light photovoltaic materials. Chem. Mater. 28, 25–29 (2016).
N. A. Hill, Why are there so few magnetic ferroelectrics? J. Phys. Chem. B 104, 6694–6709 (2000).
N. A. Spaldin, “Analogies and differences between ferroelectrics and ferromagnets” in Physics of Ferroelectrics, K. M. Rabe, C. H. Ahn, J.-M. Triscone, Eds., (Springer-Verlag, 2007), pp. 175–218.
V. V. Shvartsman, P. Borisov, W. Kleemann, S. Kamba, T. Katsufuji, Large off-diagonal magnetoelectric coupling in the quantum paraelectric antiferromagnet EuTiO3. Phys. Rev. B 81, 064426 (2010).
C. J. Fennie, K. M. Rabe, Ferroelectric transition in YMnO3 from first principles. Phys. Rev. B 72, 100103 (2005).
J. Varignon, S. Petit, A. Gellé, M. B. Lepetit, An ab initio study of magneto-electric coupling of YMnO3. J. Phys. Condens. Matter 25, 496004 (2013).
J. Varignon, N. C. Bristowe, E. Bousquet, P. Ghosez, Magneto-electric multiferroics: Designing new materials from first-principles calculations. Phys. Sci. Rev. 5, 20190069 (2020).
H. Schaal, J. Nuss, W. Hönle, Y. Grin, H. G. von Schnering, Crystal structure of tetraeuropium diantimonide oxide, Eu4Sb2O. Z. Kristallogr. 213, 15 (1998).
N. A. Spaldin, M. Fiebig, The renaissance of magnetoelectric multiferroics. Science 309, 391–392 (2005).
W. D. Brixel, J.-P. Rivera, A. Steiner, H. Schmid, Magnetic field induced magnetoelectric effects, (ME)H, in the perovskites Pb2CoWO6 and Pb2FeTaO6. Ferroelectrics 79, 201–204 (1988).
H. J. Zhao et al., Near room-temperature multiferroic materials with tunable ferromagnetic and electrical properties. Nat. Commun. 5, 4021 (2014).
W. Chen, J. George, J. B. Varley, G.-M. Rignanese, G. Hautier, High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics. NPJ Comput. Mater. 5, 72 (2019).
S. V. Gallego, J. Etxebarria, L. Elcoro, E. S. Tasci, J. M. Perez-Mato, Automatic calculation of symmetry-adapted tensors in magnetic and non-magnetic materials: A new tool of the Bilbao crystallographic server. Acta Crystallogr. A75, 438–447 (2019).
Y. Wang, L. D. Calvert, E. J. Gabe, J. B. Taylor, Europium arsenic oxide Eu4As2O: A filled La2Sb structure and its relation to the K2NiF4 and GeTeU types. Acta Crystallogr. B33, 3122–3125 (2010).
W. Hönle, H. Schaal, H. G. von Schnering, Crystal structure of tetraeuropìum dibismuthide oxide, Eu4Bi2O. Z. Kristallogr. 213, 16 (1998).
U. Burkhardt, M. Wied, W. Hönle, Yu. Grin, H. G. von Schnering, Crystal structure of tetraytterbium diarsenide oxide, Yb4As2O. Z. Kristallogr. N. Cryst. Struct. 213, 13 (1998).
S. Klos, “Ternäre Zintl-Phasen (Erd)Alkalimetall-Triel-Pentel und deren partielle Oxidation zu Pentelidgallaten,” PhD thesis, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Germany (2018).
J. Nuss, U. Wedig, M. Jansen, Geometric variations and electron localizations in intermetallics: The case of La2Sb type compounds. Z. Anorg. Allg. Chem. 637, 1975–1981 (2011).
A. Togo, I. Tanaka, Spglib: A software library for crystal symmetry search. arXiv [Preprint] (2018). https://arxiv.org/abs/1808.01590. Accessed 18 December 2020.
X. Gonze et al., The ABINIT project: Impact, environment and recent developments. Comput. Phys. Commun. 248, 107042 (2020).
G. Kresse, J. Hafner, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. J. Phys. Condens. Matter 6, 15 (1996).
G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculation using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).
D. R. Hamann, Optimized norm-conserving Vanderbilt pseudopotentials. Phys. Rev. B 88, 085117 (2013).
M. J. van Setten et al., The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. Comput. Phys. Commun. 226, 39–54 (2018).
X. Gonze, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. Phys. Rev. B 55, 10337–10354 (1997).
X. Gonze, C. Lee, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Phys. Rev. B 55, 10355–10368 (1997).
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
J. George, Data from “Lobster calculations.” Zenodo. doi.org/10.5281/zenodo. 4529196. Accessed 1 March 2021.
M. Pajda, J. Kudrnovský, I. Turek, V. Drchal, P. Bruno, Ab initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni. Phys. Rev. B 64, 174402 (2001).
E. Bousquet, N. A. Spaldin, K. T. Delaney, Unexpectedly large electronic contribution to linear magnetoelectricity. Phys. Rev. Lett. 106, 107202 (2011).
J. Iniguez, First-principles approach to lattice-mediated magnetoelectric effects. Phys. Rev. Lett. 101, 117201 (2008).