Publications with the keyword "ferroelectricity"

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C. Lavado, A. Rébola, R. Machado, and M. Stachiotti
Multiferroic properties of three-layer Aurivillius compound Bi4TiFeNbO12: A first-principles and experimental study
Solid State Communications (cited By 0), 320, 2020
antiferroelectricity antiferromagnetism bismuth compounds calculations energy gap ferroelectricity ground state iron compounds lanthanum compounds magnetic properties multiferroics niobium compounds positive ions solid state reactions titanium compounds antiferromagnetic coupling aurivillius compounds correlation functionals magnetic ground state multiferroic properties relative stabilities solid state reaction method spontaneous polarizations vanadium compounds
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R. Machado, A. D. Loreto, A. Frattini, M. Sepliarsky, and M. Stachiotti
Site occupancy effects of Mg impurities in BaTiO3
Journal of Alloys and Compounds (cited By 0), 809, 2019
calculations ceramic materials curie temperature defects ferroelectricity inverse problems atomistic modeling batio3 first-principles calculation intrinsic effects inverse dependence mg incorporation switching process temperature composition barium titanate
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C. Lavado and M. Stachiotti
Fe3+/Nb5+ co-doping effects on the properties of Aurivillius Bi4Ti3O12 ceramics
Journal of Alloys and Compounds (cited By 11), 731, 914-919, 2018
antiferromagnetism bismuth compounds ceramic materials electric fields electric losses ferroelectric materials ferroelectricity solid state reactions titanium compounds antiferromagnetic spins aurivillius compounds ceramics dielectric response electric field induced ferroelectric transition temperature ferromagnetic orderings layered perovskite structure iron compounds
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L. Imhoff, S. Barolin, N. Pellegri, and M. Stachiotti
Chelate route for the synthesis of PbZrxTi1−xO3 thin films
Journal of Sol-Gel Science and Technology (cited By 1), 83(2), 375-381, 2017
amorphous films chelation chemicals deposition distillation ferroelectric films ferroelectric materials ferroelectricity film growth lanthanum compounds perovskite rapid thermal annealing titanium chemical solution deposition conventional furnace dielectric ferroelectric properties ferroelectric property formation process inlinemediaobject perovskite phasis solution synthesis thin films
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S. Barolin, M. D. L. Rubia, S. Terny, F. Rubio-Marcos, O. D. Sanctis, R. Alonso, J. F. Lozano, and Y. D. Frutos
Ferroelectric and Piezoelectric Characterization of Porous (K, Na, Li)(Nb, Ta, Sb)O3
Boletin de la Sociedad Espanola de Ceramica y Vidrio (cited By 3), 53(1), 48-52, 2014
ceramic materials lithium pelletizing piezoelectricity porosity sintering sodium ferroelectric hysteresis loop ferroelectric property ferroelectric response lead-free piezoelectrics mercury intrusion porosimetry micro-structural characterization piezoelectric response sintering temperatures ferroelectricity
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M. Graf, M. Sepliarsky, M. Stachiotti, and S. Tinte
Development of an atomic level model for BiFeO3 from first-principles
Ferroelectrics (cited By 2), 461(1), 61-67, 2014
ferroelectricity molecular dynamics phase transitions ab initio calculations atomistic simulations first-order phase transitions molecular dynamics simulations multiferroics structural behaviors temperature behavior calculations
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A. Solarte, N. Pellegri, O. D. Sanctis, and M. Stachiotti
Effect of Li- and Ta-doping on the ferroelectric properties of Na 0.5K0.5NbO3 thin films prepared by a chelate route
Journal of Sol-Gel Science and Technology (cited By 4), 66(3), 488-496, 2013
conventional methods ferroelectric hysteresis loop ferroelectric property lead-free piezoelectrics leakage components remnant polarizations solution synthesis volatilization loss annealing chelation conductive films ferroelectric thin films ferroelectricity lithium niobium oxide optimization semiconductor doping sol-gels thin films ferroelectric films
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M. Stachiotti and M. Sepliarsky
Nanoscale toroidal ferroelectricity in PbTiO 3
Ferroelectrics (cited By 4), 427(1), 41-51, 2012
2d objects atomistic approach dipole patterns nano scale nano-platelets nanodots nanometrics rectangular shapes topological transformation vortex structures aspect ratio nanorods vortex flow ferroelectricity
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R. Machado, M. Sepliarsky, and M. Stachiotti
First-principles calculations of structural properties of NaNbO 3
Ferroelectrics (cited By 1), 427(1), 98-104, 2012
ab initio different structure exchange-correlation functionals first-principles calculation generalized gradient approximations structural behaviors structural instability total energy calculation ferroelectricity niobium oxide phase stability sodium calculations
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M. Stachiotti and M. Sepliarsky
Toroidal ferroelectricity in PbTiO3 nanoparticles
Physical Review Letters (cited By 55), 106(13), 2011
atomistic simulations nanodots nanometrics polarization field topological transformation vortex cores aspect ratio lattice constants nanoparticles thermodynamic properties topology ultrathin films vortex flow ferroelectricity
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M. Sepliarsky and R. Cohen
First-principles based atomistic modeling of phase stability in PMNxPT
Journal of Physics Condensed Matter (cited By 40), 23(43), 2011
atomistic modeling ferroelectric behavior first-principles high temperature phase molecular dynamics simulations morphotropic phase boundaries polar state polarization direction shell models site occupancy state sequences structural disorders tetragonal symmetries ti content computer simulation ferroelectricity ground state molecular dynamics phase diagrams phase stability
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G. Colizzi, J. Kohanoff, J. Lasave, and R. Migoni
Phonons, instabilities and origin of polarization in KDP crystals
Ferroelectrics (cited By 6), 401(1), 200-206, 2010
calculations ferroelectric materials phonons polarization atoms displacement born effective charge electronic natures ferroelectric phase ferroelectric transition off-diagonal components paraelectric phase spontaneous polarizations ferroelectricity
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M. Santiago, R. Machado, M. Stachiotti, and O. D. Sanctis
Influence of tungsten doping on the ferroelectric behavior of Sr 0.8Bi2.3Ta2O9 thin films
Ferroelectrics (cited By 0), 406(1), 168-175, 2010
bismuth compounds ferroelectric films ferroelectric materials ferroelectricity semiconductor doping strontium compounds tantalum compounds tungsten annealing temperatures chemical solution deposition techniques dielectric ferroelectric properties dopant concentrations ferroelectric behavior ferroelectric property secondary phase substitution effect thin films
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R. MacHado, M. Sepliarsky, and M. Stachiotti
Phase transitions and piezoelectric properties of SrBi2Ta 2O9 by molecular dynamics simulations
Journal of Materials Science (cited By 7), 45(18), 4912-4918, 2010
crystallographic directions experimental data ferroelectric transition first principle calculations local polarization microscopic dynamics molecular dynamics simulations non-polar paraelectric phase piezoelectric coefficient piezoelectric property shell models two phase ferroelectricity molecular dynamics piezoelectricity tantalum phase transitions
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S. Koval, J. Lasave, J. Kohanoff, and R. Migoni
Shell model study of local and global energy barriers in KDP
Ferroelectrics (cited By 3), 401(1), 103-109, 2010
ab initio ab initio calculations cluster sizes different sizes energy profile ferroelectric global instability interaction parameters kdp local distortion mode patterns paraelectrics phase matrix quantitative agreement shell model shell models calculations ferroelectricity hydrogen hydrogen bonds shells (structures) ferroelectric materials
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M. Sepliarsky and S. Tinte
Dynamical behavior of the phase transition of strained BaTiO3 from atomistic simulations
Physica B: Condensed Matter (cited By 7), 404(18), 2730-2732, 2009
ac phase atomistic simulations biaxial compressive strain dominant mechanism dynamical behaviors ferroelectric phase transition ferroelectric property ferroelectrics first-order in-plane lattice parameters local polarization mechanical boundaries misfit strain molecular dynamics simulations order-disorder paraelectrics second orders shell models temperature dependence ferroelectric materials ferroelectricity molecular dynamics perovskite phase transitions
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J. Lasave, J. Kohanoff, R. Migoni, and S. Koval
A shell model for the H-bonded ferroelectric KH2PO4
Physica B: Condensed Matter (cited By 10), 404(18), 2736-2738, 2009
antiferroelectrics experimental data ferroelectric first-principles first-principles calculation h-bonded ferroelectrics interaction parameters kdp metastable structures molecular dynamics simulations paraelectrics relative stabilities shell model shell models binding sites domain walls ferroelectricity finite element method hydrogen hydrogen bonds metastable phases molecular dynamics phase transitions shells (structures) solid state physics structural properties ferroelectric materials
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J. Lasave, S. Koval, and R. Migoni
Coexistence of ferroelectric and antiferroelectric microregions in the paraelectric phase of NH4H2PO4 (ADP)
Physica B: Condensed Matter (cited By 4), 404(18), 2749-2750, 2009
ab initio adp ammonium dihydrogen phosphate antiferroelectrics electron spins ferroelectric first-principles study hydrogen-bonded ferroelectrics matrix microregions paraelectric phase paraelectric transitions paraelectrics relative stabilities ammonium compounds antiferroelectricity binding sites ferroelectric materials ferroelectricity hydrogen hydrogen bonds spin dynamics finite element method
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R. MacHado, M. Santiago, M. Stachiotti, A. Frattini, N. Pellegri, R. Bolmaro, and O. D. Sanctis
Effects of acetoin as chelating agent on the preparation of SrBi 2Ta2O9 thin films from non-hydrolyzing precursors
Journal of Sol-Gel Science and Technology (cited By 4), 48(3), 294-302, 2008
agents alkaline earth metals bismuth chelation crystal microstructure crystal orientation crystallization ferroelectric films ferroelectric materials ferroelectric thin films ferroelectricity grain size shape ketones methanol microstructure nanocrystalline alloys nitrates organic compounds organic solvents powders segregation (metallography) strontium tantalum thick films thin films transition metals acetoin alkanolamines bismuth nitrates chelating agents chemical solution deposition techniques crystallinity crystallization processes dielectric ferroelectric properties ferroelectrics grain size distributions low temperatures microstructure evolutions organics phase formations precursor chemistries precursor chemistry precursor materials sbt secondary phases strontium bismuth tantalates surface micro structures tantalum ethoxide thermal evolutions film preparation
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M. Santiago, M. Stachiotti, R. MacHado, N. Pellegri, and O. D. Sanctis
Synthesis and characterization of PMN-PT thin films prepared by a new chemical route
Ferroelectrics (cited By 5), 370(14), 85-93, 2008
2-butanone acetoin average grain size chelating agent chemical routes chemical solution deposition crack-free films dielectric ferroelectric properties ethoxides lead acetate lead magnesium niobate-lead titanates multilayer process perovskite phase piezoelectrics pmn-pt pt precursors pt thin films si substrates starting materials synthesis characterization titanium butoxide atomic force microscopy chelation deposition ferroelectricity film preparation ketones magnesium methanol niobium niobium compounds organic solvents oxide minerals perovskite phototransistors synthesis (chemical) thin films titanium multilayer films
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J. Lasave, S. Koval, N. Dalal, and R. Migoni
Origin of antiferroelectricity in NH4H2PO4 from first principles
Physical Review Letters (cited By 37), 98(26), 2007
charge transfer density functional theory ferroelectricity low temperature effects phase transitions polarization afe transition fe-afe phase coexistence ferroelectric (fe) phase first principles calculations antiferroelectricity
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R. MacHado and M. Stachiotti
Electronic structure and ferroelectric behavior of lanthanum substituted bismuth titanate
Ferroelectrics (cited By 3), 333, 3-10, 2006
chemical bonds electronic structure ferroelectricity lanthanum lattice vibrations phonons aurivillius bit first-principles linearized augmented plane wave (lapw) bismuth compounds
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M. Sepliarsky, A. Asthagiri, S. Phillpot, M. Stachiotti, and R. Migoni
Atomic-level simulation of ferroelectricity in oxide materials
Current Opinion in Solid State and Materials Science (cited By 94), 9(3), 107-113, 2005
computer simulation ferroelectric materials materials science oxide minerals physical properties atomistic simulation ferroelectric properties materials fidelity oxide materials ferroelectricity
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M. Stachiotti
Ferroelectricity in BaTiO3 nanoscopic structures
Applied Physics Letters (cited By 56), 84(2), 251-253, 2004
atomic physics barium titanate ferroelectricity films ground state polarization barium titanate nanoscopic films ground state polarization stress free film nanostructured materials
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S. Koval, J. Kohanoff, R. Migoni, and E. Tosatti
Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals
Physical Review Letters (cited By 97), 89(18), 2002
composition effects crystals electron tunneling ferroelectricity hydrogen bonds isotopes mathematical models probability density function protons quantum theory deuteration isotope effects lattice expansion nuclear quantum effects potassium dihydrogen phosphate proton probability density potassium compounds
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S. Koval, J. Kohanoff, and R. Migoni
On the relevance of tunneling for the isotope effect in KDP
Ferroelectrics (cited By 5), 268, 239-244, 2002
electric charge electron tunneling ferroelectricity hydrogen bonds isotopes oxygen polarization protons acceptors ferroelectric first-principles calculations kh 2 po 4 (kdp) potassium compounds
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S. Tinte, M. Stachiotti, and R. Migoni
Ferroelectricity and domain wall motion in ultrathin perovskite epitaxial films
Ferroelectrics (cited By 1), 268, 245-250, 2002
computer simulation epitaxial growth ferroelectricity polarization substrates ultrathin films atomistic modeling domain wall lattice mismatch surface effects perovskite
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M. Sepliarsky, S. Phillpot, M. Stachiotti, D. Wolf, and R. Migoni
Atomic-level simulation of ferroelectricity in perovskttes
Integrated Ferroelectrics (cited By 0), 38(14), 81-90, 2001
atomic force microscopy computer simulation ferroelectricity heterojunctions solid solutions atomic-level simulation perovskite materials perovskite
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S. Tinte and M. Stachiotti
Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
Integrated Ferroelectrics (cited By 1), 38(14), 91-100, 2001
atomic force microscopy barium compounds computer simulation ferroelectricity phase transitions atomistic modeling domain structures ultrathin films
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M. Sepliarsky, M. Stachiotti, R. Migoni, and C. Rodriguez
Dynamic mechanisms of the structural phase transitions in KNbO3: molecular dynamics simulations
Ferroelectrics (cited By 14), 234(1), 9-27, 1999
computer simulation ferroelectricity mathematical models molecular dynamics particles (particulate matter) phase diagrams phase transitions pressure effects temperature atomistic modeling dominant driving mechanism first principles total energy calculation paraelectric phase potassium niobate shell model structural phase transition potassium compounds
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M. Stachiotti, R. Migoni, H.-M. Christen, J. Kohanoff, and U. Hochli
Effective Li-Li interactions in K1-xLixTaO 3
Journal of Physics: Condensed Matter (cited By 6), 6(23), 4297-4306, 1994
bond direction dipole orientation disordered frustrated ground state ferroelastic ordering ferroelectric ordering interaction energy nonlinear polarizable shell model potassium lithium tantalum oxides spin glass like models two body interactions composition effects crystal impurities crystal lattices crystal orientation doping (additives) ferroelectricity lithium mathematical models order disorder transitions perovskite potassium compounds electron energy levels
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