Publications with the keyword "shell models"

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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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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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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, 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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