Publications with the keyword "relative stabilities"

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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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G. Otero, P. Lustemberg, F. Prado, and M. Ganduglia-Pirovano
Relative Stability of Near-Surface Oxygen Vacancies at the CeO2(111) Surface upon Zirconium Doping
Journal of Physical Chemistry C (cited By 0), 2019
cerium oxide density functional theory stability zirconium dopant concentrations formation energies lattice relaxation nearest neighbors relative stabilities stable configuration stable structures surface oxygen vacancies oxygen vacancies
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P. Abufager, G. Zampieri, K. Reuter, M. Martiarena, and H. Busnengo
Long-range periodicity of S/Au(111) structures at low and intermediate coverages
Journal of Physical Chemistry C (cited By 15), 118(1), 290-297, 2014
coverage ranges dft calculation ground-state structures hamiltonian approach lateral interactions relative stabilities substrate relaxation systematic analysis ground state calculations
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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, 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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