Publications with the keyword "first-principles calculation"

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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, 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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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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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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S. Sakong, C. Mosch, A. Lozano, H. Busnengo, and A. Groß
Lowering energy barriers in surface reactions through concerted reaction mechanisms
ChemPhysChem (cited By 18), 13(15), 3467-3471, 2012
calculations catalysis chemical bonds density functional theory hydrocarbons surface chemistry complex chemical reactions concerted reactions elementary reaction first-principles calculation methanol synthesis periodic density functional theory calculations rate-limiting steps reaction mechanism surface reactions
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J. Lasave, S. Koval, R. Migoni, and N. Dalal
Ab initio studies of the para- and antiferroelectric structures and local polarized configurations in NH4H2PO4
Journal of Chemical Physics (cited By 2), 135(8), 2011
ab initio study antiferroelectrics bridge length charge flow different sizes electron spins energy barrier height experimental data first-principles calculation h-bonded isotopic effects matrix microregions paraelectrics polarized clusters polarized structures relative stabilities antiferroelectricity charge transfer density functional theory ion exchange protons calculations
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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, N. Dalal, and R. Migoni
Ab initio study of the microscopic mechanism leading to antiferroelectricity in NH4H2PO4 (ADP)
Ferroelectrics (cited By 1), 363(1), 13-20, 2008
ab initio study antiferroelectrics atomic displacement first-principles calculation low temperatures microscopic mechanisms mode patterns mulliken populations orbitals tetragonal crystal axis total energy antiferroelectricity atoms charge transfer density functional theory ion exchange mass transfer phase transitions
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