Instituto de Física Rosario
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Journal Articles by M. Sepliarsky

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F. D. Rino, M. Sepliarsky, and M. Stachiotti
Topology of the polarization field in PbTiO3 nanoparticles of different shapes by atomic-level simulations
Journal of Applied Physics (cited By 0), 127(14), 2020
aspect ratio calculations cylinders (shapes) domain walls lead titanate molecular dynamics nanoparticles polarization topology vortex flow atomic level simulations first-principles calculation molecular dynamics simulations non-homogeneous distribution polarization strains polarization patterns topological transformation vortex configurations titanium 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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M. Graf, S. D. Napoli, M. Barral, L. S. Medina, R. Negri, M. Sepliarsky, and A. Llois
Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3
Journal of Physics Condensed Matter (cited By 6), 30(28), 2018
bismuth compounds calculations doping (additives) iron compounds magnetic moments phase transitions ab initio calculations bifeo3 electric polarization electronic magnetic properties ferromagnetic response morphotropic phase boundaries structural transitions y-doping yttrium compounds
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M. Graf, M. Sepliarsky, and M. Stachiotti
Atomic-level study of BiFe O3 under epitaxial strain
Physical Review B (cited By 4), 94(5), 2016
calculations molecular dynamics phase diagrams epitaxial strain first-principles calculation microscopic analysis morphotropic phase boundaries oxygen octahedra strain phase diagram temperature independents transition regions binary alloys
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R. Machado, A. D. Loreto, A. Frattini, M. Sepliarsky, O. D. Sanctis, and M. Stachiotti
Phase transition, dielectric and piezoelectric properties of LixK1-xNbO3
Journal of Alloys and Compounds (cited By 7), 621, 256-262, 2015
perovskite atomistic simulations dielectric piezoelectric properties ferroelectric materials
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M. Graf, M. Sepliarsky, R. Machado, and M. Stachiotti
Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
Solid State Communications (cited By 16), 218, 10-13, 2015
bismuth compounds calculations molecular dynamics piezoelectricity single crystals a. bifeo3 atomistic simulations dielectric piezoelectric properties first-principles calculation molecular dynamics simulations piezoelectric coefficient piezoelectric property single-crystal properties iron compounds
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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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M. Graf, M. Sepliarsky, S. Tinte, and M. Stachiotti
Phase transitions and antiferroelectricity in BiFe O3 from atomic-level simulations
Physical Review B - Condensed Matter and Materials Physics (cited By 11), 90(18), 2014
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R. Machado, M. Sepliarsky, and M. Stachiotti
Microscopic scale investigation of piezoelectric properties of lead-free alkaline niobates
Applied Physics Letters (cited By 5), 103(24), 2013
electromechanical property electromechanical response lead-free microscopic scale phase-coexistence region piezoelectric property polymorphic phase transition room temperature lithium niobium oxide piezoelectricity
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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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R. MacHado, M. Sepliarsky, and M. Stachiotti
Off-center impurities in a robust ferroelectric material: Case of Li in KNbO 3
Physical Review B - Condensed Matter and Materials Physics (cited By 13), 86(9), 2012
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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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R. MacHado, M. Sepliarsky, and M. Stachiotti
Relative phase stability and lattice dynamics of NaNbO3 from first-principles calculations
Physical Review B - Condensed Matter and Materials Physics (cited By 11), 84(13), 2011
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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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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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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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R. MacHado, M. Sepliarsky, and M. Stachiotti
Temperature-driven phase transitions in SrBi2Ta 2O9 from first-principles calculations
Applied Physics Letters (cited By 11), 93(24), 2008
lithium batteries solid state physics tantalum aurivillius compounds dielectric responses first-principles calculations intermediate phasis nonpolar paraelectric phase transition sequences powerful tools shell models phase transitions
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M. Sepliarsky, M. Stachiotti, and R. Migoni
Interface effects in ferroelectric PbTiO3 ultrathin films on a paraelectric substrate
Physical Review Letters (cited By 45), 96(13), 2006
atomic displacements film-substrate interfaces paraelectric substrate ferroelectric devices interfaces (materials) parameter estimation polarization spontaneous emission ultrathin films
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S. Phillpot, M. Sepliarsky, M. Stachiotti, R. Migoni, and S. Streiffer
Order-disorder behavior in KNbO3 and KNbO3/KTaO 3 solid solutions and superlattices by molecular-dynamics simulation
Journal of Materials Science (cited By 11), 40(12), 3213-3217, 2005
computer simulation crystallography ferroelectric materials molecular dynamics perovskite potassium compounds superlattices molecular-dynamics simulation order-disorder behavior orthorhombic phase orthorhombic states solid solutions
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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. Sepliarsky, M. Stachiotti, and R. Migoni
Surface reconstruction and ferroelectricity in PbTiO3 thin films
Physical Review B - Condensed Matter and Materials Physics (cited By 36), 72(1), 2005
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S. Tinte, M. Stachiotti, S. Phillpot, M. Sepliarsky, D. Wolf, and R. Migoni
Ferroelectric properties of BaxSr1-xTiO3 solid solutions obtained by molecular dynamics simulation
Journal of Physics Condensed Matter (cited By 61), 16(20), 3495-3506, 2004
composition computer simulation dielectric materials ferroelectric materials mathematical models molecular dynamics perovskite phase diagrams antiferrodistortive phase diffuse phase transition (dpt) quantum paraelectric states barium compounds
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M. Sepliarsky, S. Phillpot, M. Stachiotti, and R. Migoni
Ferroelectric phase transitions and dynamical behavior in KNbO 3/KTaO 3 superlattices by molecular-dynamics simulation
Journal of Applied Physics (cited By 42), 91(5), 3165-3171, 2002
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M. Sepliarsky, S. Phillpot, D. Wolf, M. Stachiotti, and R. Migoni
Long-ranged ferroelectric interactions in perovskite superlattices
Physical Review B - Condensed Matter and Materials Physics (cited By 59), 64(6), 601011-601014, 2001
iron perovskite article electric conductivity molecular interaction polarization simulation system analysis
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M. Sepliarsky, S. Phillpot, D. Wolf, M. Stachiotti, and R. Migoni
Ferroelectric properties of KNbO3/KTaO3 superlattices by atomic-level simulation
Journal of Applied Physics (cited By 44), 90(9), 4509-4519, 2001
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M. Sepliarsky, S. Phillpot, S. Streiffer, M. Stachiotti, and R. Migoni
Polarization reversal in a perovskite ferroelectric by molecular-dynamics simulation
Applied Physics Letters (cited By 17), 79(26), 4417-4419, 2001
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M. Sepliarsky, S. Phillpot, D. Wolf, M. Stachiotti, and R. Migoni
Atomic-level simulation of ferroelectricity in perovskite solid solutions
Applied Physics Letters (cited By 43), 76(26), 3986-3988, 2000
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S. Tinte, M. Stachiotti, M. Sepliarsky, R. Migoni, and C. Rodriguez
Atomistic modelling of BaTiO3 based on first-principles calculations
Journal of Physics Condensed Matter (cited By 97), 11(48), 9679-9690, 1999
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M. Sepliarsky, R. Migoni, and M. Stachiotti
Ab initio supported model simulations of ferroelectric perovskites
Computational Materials Science (cited By 9), 10(14), 51-56, 1998
barium titanate computer simulation phase transitions quantum theory ab initio methods perovskites ferroelectric materials
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M. Sepliarsky, M. Stachiotti, and R. Migoni
Ferroelectric soft mode and relaxation behavior in a molecular-dynamics simulation of and
Physical Review B - Condensed Matter and Materials Physics (cited By 19), 56(2), 566-571, 1997
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S. Tinte, M. Sepliarsky, M. Stachiotti, R. Migoni, and C. Rodriguez
Modelling of the phase transitions sequence in KNbOs and BaTiOs
Zeitschrift fur Physik B-Condensed Matter (cited By 4), 104(4), 721-724, 1997
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M. Sepliarsky, M. Stachiotti, and R. Migoni
Model potential for the ferroelectric ABO3 perovskites
Ferroelectrics (cited By 0), 186(14), 69-72, 1996
mathematical models perovskite phase transitions potassium compounds atomic distortions nonlinear shell model ferroelectric materials
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M. Sepliarsky, R. Migoni, and M. Stachiotti
Molecular dynamics simulation of KNbO3 : Relaxational dynamics and precursor domains
Ferroelectrics (cited By 2), 183(14), 105-114, 1996
molecular dynamics phase transitions relaxation processes simulation ab-initio calculations potassium niobate ferroelectric materials
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M. Sepliarsky, M. Stachiotti, and R. Migoni
Structural instabilities in KTaO3 and KNbO3 described by the nonlinear oxygen polarizability model
Physical Review B (cited By 29), 52(6), 4044-4049, 1995
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Conference Papers

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M. Sepliarsky, M. Stachiotti, and R. Migoni
Surface and substrate effects on the ferroelectric properties of PbTiO 3 ultrathin films
Ferroelectrics (cited By 8), 335, 3-12, 2006
computer simulation elastic moduli ferroelectric materials interfaces (materials) lead compounds scattering substrates x ray analysis antiferrodistortive surface reconstruction atomic level mode film substrates surface reconstruction x-ray scattering ultrathin films
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S. Phillpot, M. Sepliarsky, M. Stachiotti, V. Gopalan, S. Streiffer, and R. Migoni
Complex dynamical behavior in oxide ferroelectrics by molecular-dynamics simulation
Proceedings - Electrochemical Society (cited By 0), 200331, 206-214, 2006
dynamical behavior molecular-dynamics simulation oxide ferroelectrics trigonal structure computer simulation electrochemistry lithium niobate molecular dynamics perovskite ferroelectric materials
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M. Sepliarsky, Z. Wu, A. Asthagiri, and R. Cohen
Atomistic model potential for PbTiO3 and PMN by fitting first principles results
Ferroelectrics (cited By 32), 301, 55-59, 2004
ferroelectric materials mathematical models molecular dynamics piezoelectric materials polarization quenching first principles pbmg1/3nb2/3o3 pbtio3 pmn relaxors shell models lead compounds
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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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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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