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RESEARCH PAPER · Journal of Solid State Chemistry · 2003

Computational design of multifunctional materials

Nicola A. Spaldin, Warren E. Pickett

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Computational design of multifunctional materialsOriginalFirst-principles investigation of ferroelectricity in epitaxially strained Pb2TiO422Photoemission and x-ray absorption of the electronic structure of multiferroic RMnO3 (R=Y,Er)40Recent progress in first-principles studies of magnetoelectric multiferroics109Electronic structure of the antiferromagnetic semiconductor MnSb2S421Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches111Dielectric and magnetic properties of sol-gel-derived lead iron niobate ceramics132Subsolidus phase equilibria and properties in the system Bi2O3:Mn2O3±x:Nb2O5114Phase Formation and Properties in the System Bi 2 O 3 :2CoO 1+ x :Nb 2 O 594Data Mining in and around Crystal Structure Databases7Report from the third workshop on future directions of solid-state chemistry: The status of solid-state chemistry and its impact in the physical sciences75Nueva ruta para la obtencion de multiferroicos magnetoelectricos monofasicos0Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities37Large phonon band gap in SrTiO3 and the vibrational signatures of ferroelectricity in ATiO3 perovskites: First-principles lattice dynamics and inelastic neutron scattering104Stereochemistry of lead(II) complexes with oxygen donor ligands259Electric-field switchable magnetization via the Dzyaloshinskii–Moriya interaction: FeTiO3versus BiFeO3103Potentials and Perspectives0Spin-lattice coupling in multiferroic Pb(Fe1/2Nb1/2)O3 thin films57Dynamic magneto-electric multiferroics PZT/CFO multilayered nanostructure68Pressure-induced magnetic moment collapse and insulator-to-semimetal transition in BiCoO334Magnetoelectric effect in BaTiO3/Ni particulate nanocomposites at microwave frequencies59Multifunctional materials: engineering applications and processing challenges132Magnetoelectric Coupling Effects in Multiferroic Complex Oxide Composite Structures889Preparation and properties of (1−x)BiFeO3–xBaTiO3 multiferroic ceramics93Investigation of temperature-dependent polarization, dielectric, and magnetization behavior of multiferroic layered nanostructure19Water solubility in calcium aluminosilicate glasses investigated by first principles techniques44Magnetic and dielectric study of Bi2CuO428Multi-ferroic and magnetoelectric materials and interfaces233Magnetic properties of NiFe2O4 thin films grown on La0.7Sr0.3MnO3-buffered Si substrate6Evaluation of compensated magnetism in La 2 VCuO 6 : Exploration of charge states10Epitaxial thin films of ordered double perovskite SrLaVMoO60p-electron magnetism in doped BaTiO 3−x M x (M=C, N, B)9Quantum mechanically guided design of Co43Fe20Ta5.5X31.5(X=B, Si, P, S) metallic glasses6Multiferroic behavior of Aurivillius Bi 4 Mn 3 O 12 from first principles8Electric field control of magnetism in multiferroic heterostructures482The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles72Doping-induced spectral shifts in two-dimensional metal oxides6Multiferroic perovskite (Pb0.845Sm0.08Fe0.035)(Ti0.98Mn0.02)O3 with ferroelectric and weak ferromagnetic properties16Fabrication and properties of double perovskite SrLaVRuO60Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO 3 from first principles50First-principles study of octahedral tilting and ferroelectric-like transition in metallic LiOsO350The emergence of magnetic properties in (Pb0.845Sm0.08Fe0.035)(Ti0.98Mn0.02)O3 and (Pb0.88Nd0.08)(Ti0.98Mn0.02)O3 perovskite ceramics7Multifunctional magnetoelectric materials for device applications299The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO 3 (A = Mn, Fe, Ni) case study31Novel multiferroic (Pb1−3x/2Ndx)(Ti0.98−yFeyMn0.02)O3 ceramics with coexisting ferroelectricity and ferromagnetism at ambient temperature17Structural properties of multiferroic 0.5BiFeO3–0.5Pb(Fe0.5Nb0.5)O3 solid solution12Sequential pulsed laser deposition of homoepitaxial SrTiO3 thin films7Synthesis and characterization of electrical features of bismuth manganite and bismuth ferrite: effects of doping in cationic and anionic sublattice: Materials for applications21Investigation of the spectral properties and magnetism of BiFeO3 by dynamical mean-field theory9The promise of piezoelectric polymers67Magnetoelectric properties of 0.5BiFeO3–0.5Pb(Fe0.5Nb0.5)O3 solid solution10Properties of BiMnO3 and BiMn0.5Nb0.5O3 from ab initio simulations2Mössbauer Spectroscopy of Magnetoelectric Perovskite Oxides2Nueva ruta para la obtencion de multiferroicos magnetoelectricos monofasicos0First-principles investigation of the ground state, structural phase transition, and magnetic ordering of strained BiVO36Using the Spin-Orbit Coupling for Studying the Structural, Elastic, Electronic, Ferromagnetic, and Thermoelectric Properties of the Ti2PdX (X = Al, Ga, and In) Full-Heusler Alloy Compounds5Heteroanionic Materials by Design: Progress Toward Targeted Properties237PVDF-based multiferroic12Nanoelectronic Applications of Magnetoelectric Nanostructures0Effect of Fe Concentration on Ferroelectric and Magnetic Properties of Lead Iron Niobate0Structural, dielectric and electrical characteristics of lead-free scandium modified barium iron niobate: Ba(Fe0.5-x ScxNb0.5)O36Colossal Magnetoelectric Effect in Core–Shell Magnetoelectric Nanoparticles92Structural, ferromagnetic, electrical, and dielectric relaxor properties of BaTiO3 and CoFe2O4 bulk, nanoparticles, and nanocomposites materials for electronic devices24The magnetic properties of the multiferroic transition metal oxide perovskite-type Pb(Fe1/2Nb1/2)O3: Monte Carlo simulations3Investigation on diffuse phase transition through Raman and dielectric properties of Pb(Fe0.5Nb0.5)O3 – Pb(Co0.33Nb0.67)O3 solid solutions6Structural and electrical properties of nickel-zinc ferrite/barium titanate composites0Multipiezo Effect in Altermagnetic V 2 SeTeO Monolayer152Oxygen vacancy-induced monoclinic dead layers in ferroelectric HfO2 with metal electrodes15Influence of Gd-doping concentration on structural, electronic, magnetic and optical properties of multiferroic material (PFeO3): a density functional theory-based investigation1

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  1. First-principles investigation of ferroelectricity in epitaxially strained Pb2TiO4

    Physical Review B · 2005-03-28

    Craig J. Fennie, Karin M. Rabe

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  2. Photoemission and x-ray absorption of the electronic structure of multiferroic RMnO3 (R=Y,Er)

    Physical Review B · 2005-03-30

    J.‐S. Kang, Sang Wook Han, J.-G. Park, S. C. Wi, S.S. Lee, G. Kim, H. J. Song, Hyun‐Joon Shin, William Jo, Byung Il Min

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  3. Recent progress in first-principles studies of magnetoelectric multiferroics

    Current Opinion in Solid State and Materials Science · 2005-06-01

    Claude Ederer, Nicola A. Spaldin

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  4. Electronic structure of the antiferromagnetic semiconductor MnSb2S4

    Physical Review B · 2005-06-29

    Samir F. Matar, Richard Weihrich, D. Kurowski, Arno Pfitzner, Volker Eyert

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  5. Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

    The Journal of Chemical Physics · 2005-08-15

    Eliseo Ruíz, Antonio Rodríguez‐Fortea, Javier Tercero, Thomas Cauchy, Carlo Massobrio

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  6. Dielectric and magnetic properties of sol-gel-derived lead iron niobate ceramics

    Journal of Applied Physics · 2006-01-15

    S. B. Majumder, S. Bhattacharyya, Ram S. Katiyar, Ayyakkannu Manivannan, Prasanta Dutta, Mohindar Singh Seehra

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  7. Subsolidus phase equilibria and properties in the system Bi2O3:Mn2O3±x:Nb2O5

    Journal of Solid State Chemistry · 2006-07-18

    Terrell A. Vanderah, Michael W. Lufaso, Alexander U. Adler, Igor Levin, Juan C. Nino, V. Provenzano, Peter K. Schenck

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  8. Phase Formation and Properties in the System Bi 2 O 3 :2CoO 1+ x :Nb 2 O 5

    European Journal of Inorganic Chemistry · 2006-10-05

    Terrell A. Vanderah, Theo Siegrist, Michael W. Lufaso, Margaret C. Yeager, Robert S. Roth, Juan C. Nino, Samantha J. Yates

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  9. Data Mining in and around Crystal Structure Databases

    MRS Bulletin · 2006-12-01

    Y. Le Page

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  10. Report from the third workshop on future directions of solid-state chemistry: The status of solid-state chemistry and its impact in the physical sciences

    Progress in Solid State Chemistry · 2007-03-31

    Mercouri G. Kanatzidis, Kenneth Reinhard Poeppelmeier, Svilen Bobev, Arnold M. Guloy, Shiou Jyh Hwu, Abdessadek Lachgar, Susan E. Latturner, Raymond, E. Schaak, Dong‐Kyun Seo, Slavi Christov Sevov, Andreas Stein, B. Dąbrowski, John E. Greedan, M. Greenblatt, Clare P. Grey, Allan J. Jacobson, Douglas A. Keszler, Jing Li, Mas A. Subramanian, Younan Xia, Tahir Cagin B, Ulrich Häußermann, Timothy R. Hughbanks, S. D. Mahanti, Dane D. Morgan, Dong‐Kyun Seo, Nicola A. Spaldin, William E. Buhro, Daniel E. Giammar, Jennifer Ann Hollingsworth, David C. Johnson, Arthur J. Nozik, Xiaogang Peng, Robert L. Bedard, Nathaniel E. Brese, Guang Cao, Sandeep S. Dhingra, Cherie R. Kagan, David B. Mitzi, Margret J. Geselbracht, George C. Lisensky, Michael W. Lufaso, Paul A. Maggard, M. O’Keeffe, Angus Paul Wilkinson, Hans‐Conrad zur Loye, T. Egami, John E. Greedan, Jason P. Hodges, James D. Martin, John B. Parise, Brian H. Toby, Terrell A. Vanderah, Peter Carman Burns, Julia Y. Chan, Anne E. Meyer, Christopher B. Murray, Arthur P. Ramirez, Michael D. Ward, Lian Yu, Miguel Ángel Alario Franco, Peter D. Battle, Thomas Bein, Christopher L. Cahill, P. Shiv Halasyamani, Antoine Maignan, Ram Seshadri

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  11. Nueva ruta para la obtencion de multiferroicos magnetoelectricos monofasicos

    TECNOCIENCIA CHIHUAHUA · 2007-04-30

    María E. Fuentes, Edgar A. Macías Ríos, César Octavio Contreras-Vega, Ram ́ón Olivas Vargas, Luz Marı́a Rodrı́guez-Valdez, Amelia Valdez Aguirre, Carlos Armando De la Vega Cobos, H. Camacho-Montes

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  12. Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities

    Annual Review of Materials Research · 2007-06-25

    Simon Robert Phillpot, Susan B. Sinnott, Aravind Asthagiri

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  13. Large phonon band gap in SrTiO3 and the vibrational signatures of ferroelectricity in ATiO3 perovskites: First-principles lattice dynamics and inelastic neutron scattering

    Physical Review B · 2008-04-23

    Narayani Choudhury, Eric J. Walter, Alexander I. Kolesnikov, Chun‐Keung Loong

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  14. Stereochemistry of lead(II) complexes with oxygen donor ligands

    Coordination Chemistry Reviews · 2008-09-14

    Давидович Рувен Лейзерович, Vitalie Stavila, Dmitry V. Marinin, E. I. Voĭt, Kenton H. Whitmire

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  15. Electric-field switchable magnetization via the Dzyaloshinskii–Moriya interaction: FeTiO3versus BiFeO3

    Journal of Physics Condensed Matter · 2008-10-09

    Claude Ederer, Craig J Fennie

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  16. Potentials and Perspectives

    Engineering materials and processes · 2009-01-01

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  17. Spin-lattice coupling in multiferroic Pb(Fe1/2Nb1/2)O3 thin films

    Applied Physics Letters · 2009-01-05

    Wei Peng, N. Lemée, M.G. Karkut, Brahim Dkhil, Vladimir V. Shvartsman, Pavel Borisov, W. Kleemann, Janez Holc, Marija Kosec, R. Blinc

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  18. Dynamic magneto-electric multiferroics PZT/CFO multilayered nanostructure

    Journal of Materials Science · 2009-06-18

    N. Ortega, Ashok Kumar, Ram S. Katiyar, Carlos Rinaldi

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  19. Pressure-induced magnetic moment collapse and insulator-to-semimetal transition in BiCoO3

    Journal of Physics Condensed Matter · 2009-07-03

    Xing Ming, Xing Meng, Fang Hu, Chunzhong Wang, Zu‐Fei Huang, Hougang Fan, Gang Chen

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  20. Magnetoelectric effect in BaTiO3/Ni particulate nanocomposites at microwave frequencies

    Journal of Applied Physics · 2009-09-15

    Vincent Castel, Christian Brosseau, J. Ben Youssef

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  21. Multifunctional materials: engineering applications and processing challenges

    The International Journal of Advanced Manufacturing Technology · 2009-12-16

    Konstantinos Salonitis, John Pandremenos, John Paralikas, George Chryssolouris

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  22. Magnetoelectric Coupling Effects in Multiferroic Complex Oxide Composite Structures

    Advanced Materials · 2010-04-22

    C. A. F. Vaz, Jason Hoffman, Charles Ahn, R. Ramesh

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  23. Preparation and properties of (1−x)BiFeO3–xBaTiO3 multiferroic ceramics

    Journal of Alloys and Compounds · 2010-07-24

    Felicia Prihor Gheorghiu, Adelina Carmen Ianculescu, P. Postolache, Nicoleta Lupu, Marius Dobromir, Dumitru Luca, Liliana Mitoşeriu

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  24. Investigation of temperature-dependent polarization, dielectric, and magnetization behavior of multiferroic layered nanostructure

    Thin Solid Films · 2010-08-26

    N. Ortega, Ashok Kumar, Ram S. Katiyar, Carlos Rinaldi

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  25. Water solubility in calcium aluminosilicate glasses investigated by first principles techniques

    Journal of Solid State Chemistry · 2010-09-22

    Frédéric Bouyer, Grégory Geneste, Simona Ispas, Walter Kob, Patrick Ganster

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  26. Magnetic and dielectric study of Bi2CuO4

    Physica C Superconductivity · 2011-05-12

    Kenji Yoshii, Tatsuo Fukuda, Hiroshi Akahama, Jun Kano, Takashi Kambe, N. Ikeda

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  27. Multi-ferroic and magnetoelectric materials and interfaces

    Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2011-07-04

    Julian P. Velev, S. S. Jaswal, Evgeny Y. Tsymbal

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  28. Magnetic properties of NiFe2O4 thin films grown on La0.7Sr0.3MnO3-buffered Si substrate

    Vacuum · 2011-08-08

    J.J. Tong, Qingxia Liu, Yan Ping Jiang, Xin Gui Tang, Yanchun Zhou, Jian Chen

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  29. Evaluation of compensated magnetism in La 2 VCuO 6 : Exploration of charge states

    Physical Review B · 2011-09-22

    Víctor Pardo, Warren E. Pickett

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  30. Epitaxial thin films of ordered double perovskite SrLaVMoO6

    MRS Proceedings · 2012-01-01

    Katsutoshi. Sanbou, Keita. Sakuma, Tetsuya Miyawaki, Kenji Ueda, H. Asano

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  31. p-electron magnetism in doped BaTiO 3−x M x (M=C, N, B)

    Europhysics Letters (EPL) · 2012-03-01

    C. Gruber, Pedro O. Bedolla, J. Redinger, P. Mohn, Martijn Marsman

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  32. Quantum mechanically guided design of Co43Fe20Ta5.5X31.5(X=B, Si, P, S) metallic glasses

    Journal of Physics Condensed Matter · 2012-04-03

    Carolin Hostert, Denis Mušić, Jozef Bednarčík, Jozef Kečkéš, Jochen M. Schneider

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  33. Multiferroic behavior of Aurivillius Bi 4 Mn 3 O 12 from first principles

    Physical Review B · 2012-06-25

    Silvia Tinte, M. G. Stachiotti

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  34. Electric field control of magnetism in multiferroic heterostructures

    Journal of Physics Condensed Matter · 2012-07-24

    C. A. F. Vaz

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  35. 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 · 2012-10-01

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

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  36. Doping-induced spectral shifts in two-dimensional metal oxides

    Europhysics Letters (EPL) · 2013-03-01

    E. R. Ylvisaker, Warren E. Pickett

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  37. Multiferroic perovskite (Pb0.845Sm0.08Fe0.035)(Ti0.98Mn0.02)O3 with ferroelectric and weak ferromagnetic properties

    Applied Physics Letters · 2013-06-17

    F. Craciun, E. Dimitriu, M. Grigoraș, Nicoleta Lupu

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  38. Fabrication and properties of double perovskite SrLaVRuO6

    Journal of the Korean Physical Society · 2013-08-01

    Ryosuke Zenzai, Tetsuya Miyawaki, Kenji Ueda, H. Asano

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  39. Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO 3 from first principles

    Physical Review B · 2013-09-05

    Turan Birol, Craig J. Fennie

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  40. First-principles study of octahedral tilting and ferroelectric-like transition in metallic LiOsO3

    Physical Review B · 2014-05-12

    Hyunsu Sim, Bog G. Kim

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  41. The emergence of magnetic properties in (Pb0.845Sm0.08Fe0.035)(Ti0.98Mn0.02)O3 and (Pb0.88Nd0.08)(Ti0.98Mn0.02)O3 perovskite ceramics

    Journal of Applied Physics · 2014-08-15

    F. Craciun, E. Dimitriu, M. Grigoraș, Nicoleta Lupu, Bogdan Ştefan Vasile, Marin Cernea

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  42. Multifunctional magnetoelectric materials for device applications

    Journal of Physics Condensed Matter · 2015-11-27

    N Ortega, Ashok Kumar, J F Scott, Ram S Katiyar

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  43. The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO 3 (A = Mn, Fe, Ni) case study

    RSC Advances · 2016-01-01

    Renan Augusto Pontes Ribeiro, Sérgio Ricardo de Lázaro, Carlo Gatti

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  44. Novel multiferroic (Pb1−3x/2Ndx)(Ti0.98−yFeyMn0.02)O3 ceramics with coexisting ferroelectricity and ferromagnetism at ambient temperature

    Materials & Design · 2016-08-16

    F. Craciun, Marin Cernea, Victor Fruth, Maria ZAHARESCU, Irina Atkinson, Nicolae Stănică, Liviu Cristian Tănase, L. Diamandescu, Alin Iuga, Carmen Galassi

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  45. Structural properties of multiferroic 0.5BiFeO3–0.5Pb(Fe0.5Nb0.5)O3 solid solution

    Journal of the European Ceramic Society · 2016-12-12

    Agata Stoch, Jan Krzysztof Maurin, Jan Kulawik, L. Stoch

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  46. Sequential pulsed laser deposition of homoepitaxial SrTiO3 thin films

    Journal of Applied Physics · 2016-12-14

    Dirk J. Groenendijk, S. Gariglio

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  47. Synthesis and characterization of electrical features of bismuth manganite and bismuth ferrite: effects of doping in cationic and anionic sublattice: Materials for applications

    Progress in Crystal Growth and Characterization of Materials · 2018-02-01

    A. Molak, Dev Kumar Mahato, Anna Z. Szeremeta

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  48. Investigation of the spectral properties and magnetism of BiFeO3 by dynamical mean-field theory

    Physical review. B./Physical review. B · 2018-03-15

    Souvik Paul, Diana Iuşan, Patrik Thunström, Y. O. Kvashnin, Johan Hellsvik, Manuel Pereiro, Anna Delin, Ronny Knut, Dibya Phuyal, Andreas Lindblad, Olof Karis, Biplab Sanyal, Olle Eriksson

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  49. The promise of piezoelectric polymers

    Polymer International · 2018-03-15

    Timothy D. Usher, Kimberley R. Cousins, Renwu Zhang, Stephen Ducharme

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  50. Magnetoelectric properties of 0.5BiFeO3–0.5Pb(Fe0.5Nb0.5)O3 solid solution

    Ceramics International · 2018-05-04

    Agata Stoch, L. Stoch

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