Publication List

First-Principles study of the adsorption on NH3 on Ag surfaces, M.G.Stachiotti, Phys. Rev. B 79, 115405 (2009). (pdf)

Temperature-driven phase transitions in SrBi2Ta2O9 from first-principles calculations, R. Machado, M. Sepliarsky, and M. G. Stachiotti, Appl. Phys. Lett. 93, 242901 (2008). (pdf)

Synthesis and characterization of PMN-PT thin films prepared by a new chemical route, M.Santiango, M.G.Stachiotti, R.Machado, N.Pellegri, and O de Sanctis, Ferroelectrics 370, 85 (2008). (pdf)

Effects of Acetoin as chelating agent in the preparation of SrBi2Ta2O9 thin films from non-hydrolyzing precursors, R.Machado, M.L. Santiago, M.G.Stachiotti, A. Frattini,, N.Pellegri, R. Bolmaro and O. de Sanctis, Journal of Sol-Gel Science and Technology 48, 294 (2008). (pdf)

Interface effects in ferroelectric PbTiO3 ultrathin films on a paraelectric substrate, M.Sepliarski, M.G.Stachiotti and R.L.Migoni, Phys. Rev. Lett. 96 (13) 137603 (2006). (pdf)

Effects of the chelating agent on the fabrication of SBT thin films: Part I. Stoichiometry and crystallization behavior, M.G.Stachiotti, R.Machado, A.Frattini, N.Pellegri, and O. de Sanctis, Ferroelectrics 335, 23-33 (2006). (pdf)

Effects of the chelating agent on the fabrication of SBT thin films: Part II. Microstructural properties, A. Frattini, R.Machado, M.L. Santiago, N.Pellegri, M.G.Stachiotti, R. Bolmaro and O. de Sanctis, Ferroelectrics, 335, 35-43 (2006). (pdf)

Electronic structure and ferroelectric behavior of lanthanum substituted bismuth titanate, R.Machado, and M.G.Stachiotti, Ferroelectrics 333, 3-10 (2006). (pdf)

Surface and substrate effects on the ferroelectric properties of PbTiO3 ultrathin films, M.Sepliarski, M.G.Stachiotti and R.L.Migoni, Ferroelectrics 335, 3-12 (2006). (pdf)

Oxygen ion implantation in Strontium Bismuth Tantalate thin films, L.Rico, B. J. Gómez, M. Stachiotti, N. Pellegri, J. N. Feugeas and O. de Sanctis, Brazilian Journal of Physics 36, 1009 (2006). (pdf)

Atomic level simulation of Ferroelectricity in Oxide Materials, M.Sepliarsky, A. Asthagiri, S.R.Phillpot, M.G.Stachiotti, and R.L.Migoni, Current Opinion in Solid State & Materials Science, 9 107-113 (2005). (pdf)

Interatomic potentials: Ferroelectrics, M.Sepliarsky, M.G.Stachiotti and S.Phillpot, "Handbook of Materials Modeling, Part A: Methods”, pag. 527-545, (2005) Springer, The Netherlands (pdf)

Effects of the chemical modifier on the thermal evolution of SrBi2Ta2O9 precursor powders, M.G.Stachiotti, R.Machado, A.Frattini, N.Pellegri, and O. de Sanctis, Journal of Sol-Gel Science and Technology, 36, 56-60 (2005). (pdf)

Surface reconstruction and ferroelectricity in PbTiO3 thin films, M.Sepliarski, M.G.Stachiotti and R.L.Migoni, Phys. Rev. B 72, 014110 (2005) . (pdf)

Shell model description of lattice dynamical properties of MgH2, J. Lasave, F. Dominguez, S. Koval, M.G.Stachiotti and R.L.Migoni, J.Phys.: Condens.Matter 17, 7133 (2005). (pdf)

Order–disorder behavior in KNbO3 and KNbO3/KTaO3 solid solutions and superlattices by molecular dynamics simulation, R. Phillpot, M. Sepliarsky, M.G.Stachiotti , R. L. Migoni and S. Streiffer, J. of Material Science 40, 3213-3217 (2005). (pdf)

First-principles determination of ferroelectric instabilities in Aurivillius compounds, R.Machado, M.G.Stachiotti, R.L.Migoni and A. Huanosta Tera, Phys. Rev. B 70, 214112 (2004). (pdf)

Ferroelectric properties of Ba:SrTiO3 solid solutions by molecular dynamics simulation, S. Tinte, M. G. Stachiotti, S. R. Phillpot, M. Sepliarsky, D. Wolf and R. L. Migoni, J.Phys.: Condens. Matt. 16, 3495 (2004). (pdf)

Ferroelectricity in BaTiO3 nanoscopic structures, M.G. Stachiotti, Applied Phys. Lett. 84, 251 (2004). (pdf)

First-Principles and atomic-level silmulations of ferroelectrics, M.G.Stachiotti, , "Recent Research Developments in Physics", Vol.5 Part I, pag .309-328 (2004). Transworld Research Network. ISBN 81-7895-126-6. (pdf)

Phase transitions and dynamical behavior in KNbO3/KTaO3 superlattices by molecular dynamics simulation, M.Sepliarski, S.R.Phillpot, M.G.Stachiotti and R.L.Migoni, J. Applied Phys. 91, 3165 (2002). (pdf)

Ferroelectricity and domain wall motion in ultrathin perovskite epitaxial films, S.Tinte, M.G.Stachiotti, and R.L.Migoni, Ferroelectrics 268, 245 (2002). (pdf)

Order-disorder behavior in KNbO3 and KNbO3/KTaO3 solid solutions and superlatices by Molecular Dynamics Simulations, S.R.Phillpot, M.Sepliarski, S.K. Streiffer, M.G.Stachiotti and R.L.Migoni, in "Fundamental Physics of Ferroelectrics 2002", edited by Ronald Cohen, AIP conference proceedings 626, 160 (2002). (pdf)

Long-ranged ferroelectric interactions in perovskite superlattices, M.Sepliarski, S.Phillpot, D.Wolf, M.Stachiotti and R.Migoni, .Phys.Rev.B 64, R60101 (2001). (pdf) 

Surface effects and ferroelectric phase transitions in BaTiO3 ultrathin films, S.Tinte and M.G.Stachiotti, Phys. Rev.B 64, 235403 (2001) (pdf)

Ferroelectric properties of KNbO3/KTaO3 superlattices by atomic-level simulation, M.Sepliarski, S.R.Phillpot, D.Wolf, M.G.Stachiotti and R.L.Migoni, J. Applied Phys. 90, 4509 (2001). (pdf)

Polarization reversal in a perovskite ferroelectric by molecular dynamics simulation , M.Sepliarski, S.R.Phillpot, S.K. Streiffer, M.G.Stachiotti and R.L.Migoni, Applied Phys. Lett. 79, 4417 (2001). (pdf)

Atomic-level simulation of ferroelectricity in perovskites, M.Sepliarski, S.Phillpot, M.Stachiotti, D.Wolf, and R.Migoni, Integrated Ferrooelectrics 38, 81 (2001). (pdf)

Atomic-level simulation of ferroelectricity in BaTiO3 ultrathin films, S.Tinte and M.G.Stachiotti, Integrated Ferroelectrics 38, 91 (2001). (pdf)

Atomic-level simulation of ferroelectricity in perovskite solid solutions, M.Sepliarski, S.Phillpot, D.Wolf, M.Stachiotti and R.Migoni, Appl.Phys.Lett. 76, 3986 (2000). (pdf)

Electronic structure and ferroelectricity in SrBi2Ta2O9, M.G.Stachiotti, C.O.Rodriguez, C.Ambrosch-Draxl and N.E.Christensen, Phys.Rev.B 61, 14434 (2000). (pdf)

Order-disorder, local structure and precursor effects in BaTiO3, S.Tinte, M.G.Stachiotti, M.Sepliarsky,, R.L.Migoni and C.O.Rodriguez, Ferroelectrics 237, 41 (2000). (pdf)

First-principles investigation of SrBi2Ta2O9, M.G.Stachiotti, C.O.Rodriguez, C.Ambrosch-Draxl and N.E.Christensen, Ferroelectrics 237, 49 (2000). (pdf)

Quantum mechanical modelling of pure and defective KNbO3 perovskites, N.E.Christensen, E.A.Kotomin, R.I.Eglitis, A.V.Postnikov, G.Borstel, D.L.Novikov, S.Tinte, M.G.Stachiotti and C.O.Rodriguez, in "Defects and Surface-Induced Effects in Advances Perovskites" edited by G.Borstel, A.Krumins and D.Millers, Kluwer Academic Publishers, The Netherlands, pag.3-16, (2000). (pdf)

Atomistic simulation of surface effects in BaTiO3, S.Tinte and M.G.Stachiotti, in "Fundamental Physics of Ferroelectrics 2000", edited by Ronald Cohen, AIP conference proceedings 535, 273 (2000) . (pdf)

Dynamic mechanisms of the structural phase transitions in KNbO3: Molecular dynamics simulations, M.Sepliarsky, M.G.Stachiotti, R.L.Migoni and C.O.Rodriguez, Ferroelectrics 234, 9 (1999). (pdf)

Linear augmented-plane-wave frozen-phonon calculation, shell model lattice dynamics and specific-heat measurement of SnO, S.Koval, R.Burriel, M.G.Stachiotti, M.Castro, R.L.Migoni, M.S.Moreno, A.Varela and C.O. Rodriguez, Phys. Rev. B 60, 14496 (1999). (pdf)

Atomistic modelling of BaTiO3 based on first-principles, S.Tinte, M.G.Stachiotti, M.Sepliarsky, R.L.Migoni and C.O.Rodriguez, J.Phys.: Condens.Matter 11, 9679 (1999). (pdf)

Ab-initio supported model simulations of ferroelectric perovskites, M.Sepliarsky, R.Migoni and M.G.Stachiotti, Computational Materials Science 10, 51 (1998). (pdf) 

Modelling and microscopic dynamics of KNbO3 from first-principles, M.G.Stachiotti, M.Sepliarsky, R.L.Migoni and C.O.Rodriguez, in "First-Principles Calculations for Ferroelectrics", edited by Ronald Cohen, AIP conference proceedings 436, 274 (1998). (pdf)

Structural and vibronic properties of perovskites studied by using the Perdew-Burke-Ernzerhof GGA, C.O.Rodriguez, D.L.Novikov, M.G.Stachiotti, and N.E.Christensen, in "First-Principles Calculations for Ferroelectrics", edited by Ronald Cohen, AIP conference proceedings 436, 265 (1998). (pdf)

First-principles determination of a ferroelectric instability in SrHfO3, M.G.Stachiotti, G.Fabricius, R.Alonso and C.O.Rodriguez, Phys.Rev.B 58, 8145 (1998). (pdf)

Applications of the generalized gradient approximation to ferroelectric perovskites, S.Tinte, M.G.Stachiotti, C.O.Rodriguez, D.L.Novikov and N.E.Christensen, Phys.Rev.B 58, 11959 (1998). (pdf)

First-principles investigation of ReO3 and related oxides, M.G.Stachiotti, F.Cor`a, C.R.A.Catlow and C.O.Rodriguez, Phys.Rev.B 55, 7508 (1997). (pdf)

Pressure dependence of the electric-field gradients in YBa2Cu4O8, C.O.Rodriguez, G.Fabricius, M.G.Stachiotti and N.E.Christensen, Physica C 282-287, 1619 (1997). (pdf)  

Transition metal oxide chemistry: electronic structure study of WO3, ReO3 and NaWO3, F.Cora, M.G.Stachiotti, C.R.A.Catlow and C.O.Rodriguez,J. Phys. Chem. B 101, 3945 (1997). (pdf)

Ferroelectric soft mode and relaxational behavior in a molecular dynamics simulation of KNbO3 and KTaO3, M.Sepliarsky, M.G.Stachiotti and R.Migoni, Phys.Rev.B. 56, 566 (1997). (pdf)

Modelling of the phase transition sequence in KNbO3 and BaTiO3, S.Tinte, M.Sepliarsky, M.G.Stachiotti, R.L.Migoni and C.O.Rodriguez, Z. Physik B 104, 721 (1997). (pdf)

Theoretical Study of pressure and temperature variations of the electric-field gradients in YBa2Cu4O8, C.O.Rodriguez, G.Fabricius, M.G.Stachiotti and N.E.Christensen, Phys.Rev.B 56, 14833, (1997). (pdf)

Model potential for the ferroelectric ABO3 perovskites, M.Sepliarsky, M.Stachiotti and R.Migoni, Ferroelectrics 186, 69 (1996). (pdf)

Molecular dynamics simulation of KNbO3: relaxational dynamics and precursor domains, M.Sepliarsky, R.Migoni and M.Stachiotti, Ferroelectrics 183, 105 (1996). (pdf)

Shell-model lattice dynamics and Mossbauer recoilles fraction of SnO, S.Koval, M.Stachiotti, R.Migoni, M.Moreno, R.Mercader and E.Peltzer y Blanca, Phys.Rev.B 54, 7151 (1996). (pdf)

Electronic structure and phonon behaviour under pressure in YBa2Cu4O8, M.G.Stachiotti, C.R.A.Catlow, C.O.Rodriguez and N.Christensen, Physica C 269, 273 (1996). (pdf)

Lattice dynamics of the high Tc superconductor HgBa2CuO4, M.Stachiotti, E.Peltzer y Blanca, R.Migoni, C.O.Rodriguez and N. Christensen, Physica C 243 207 (1995). (pdf)

Theoretical determination of the lattice dynamical properties of the mercury based superconductor HgBa2CuO4, N. Christensen, M.Stachiotti, E.Peltzer y Blanca, R.Migoni and C.O.Rodriguez, Journal of Superconductivity 8, 609 (1995). (pdf)

Structural instabilities in KTaO3 and KNbO3 described by the nonlinear oxygen polarizability model, M.Sepliarsky, M.Stachiotti and R.Migoni, Phys.Rev.B 52 4044 (1995). (pdf)

Particle dynamics in the vicinity of a ferroelectric phase transition, M.Stachiotti, A.Dobry, R.Migoni and A.Bussman-Holder, Ferroelectrics 153, 195 (1994). (pdf) 

Low-temperature phase in Li:KTaO3, M.Stachiotti, R.Migoni, J.Kohanoff and U.Hochli, Ferroelectrics 157, 335 (1994). (pdf)

Effective Li-Li interactions in Li:KTaO3, M.Stachiotti, R.Migoni, H.Christen, J.Kohanoff and U.Hochli, J.Phys.:Condens.Matter 6, 4297 (1994). (pdf)

Order-Disorder behaviour in a two dimensional nonlinearly polarizable model M.Stachiotti, A.Dobry and R.Migoni, J.Phys.: Condensed Matter 5, A315 (1993). (pdf)

Crossover from displacive to order-disorder transition in the nonlinear polarizability model, M.Stachiotti, A.Dobry, R.Migoni and A. Bussmann-Holder, Phys.Rev.B 47, 2473 (1993). (pdf) 

Nonlinear lattice excitations in charge fluctuating systems, A.Dobry, A.Greco, R.Migoni and M.Stachiotti, Phys.Rev.B, 47, 5442, (1993). (pdf)

Structural phase transition in a nonlinear polarizability shell model, A.Dobry, A.Greco and M.Stachiotti, Phys.Rev.B 43, 11166 (1991). (pdf) 

Validity of nonlinear shell model for localized dipole moments in Li:KTaO3, M.Stachiotti, R.Migoni and U.Hochli, J.Phys.:Condens.Matter 3, 3689 (1991). (pdf)

Cu charge fluctuations and anomalous behaviour in the phonon spectrum of La2CuO4, A.Dobry, A.Greco, R.Migoni and M.Stachiotti, Solid State Comm. 82, 963 (1991).(pdf)

Lattice polarisation around off-centre Li in Li:KTaO3, M.G.Stachiotti and R.Migoni, J.Phys.: Condens.Matter 2, 4341(1990). (pdf).