Modelling oxide thin films

References

• Sutton , A.P. and Balluffi , R.W. 1995 . Interfaces in Crystalline Materials, Monographs on the Physics and Chemistry of Materials , Vol. 51 , Oxford : Oxford University press .
   Google Scholar
• Chambers , S.A. 2000 . "Epitaxial growth and properties of thin film oxides" . Surf. Sci. Rep. , 39 : 105
   Web of Science ®Google Scholar
• Koster , A.J. , Ziese , U. , Verkleij , A.J. , Janssen , A.H. and De Jong , K.P. 2000 . "Three-dimensional transmission electron microscopy: a novel imaging and characterization technique with nanometer scale resolution for materials science" . J. Phys. Chem. , 104 : 9368
   Web of Science ®Google Scholar
• Stampe , P.A. and Kennedy , R.J. 1998 . "X-Ray characterization of MgO thin films grown by laser ablation on SrTiO 3 and LaAlO 3" . J. Cryst. Growth , 191 : 478
   Web of Science ®Google Scholar
• Zandbergen , H.W. , Connolly , E. , Graboy , I.E. , Svetchnikov , V.L. and Kaul , A.R. 2000 . "HREM characterisation of interfaces in YBa 2 Cu 3 O 7-delta/CeO 2 /R-Al 2 O 3 structures" . Physica C , 329 : 37
   Google Scholar
• Patriarche , G. , Meriadec , C. , LeRoux , G. , Deparis , C. , Sagnes , I. , Harmand , J.-C. and Glas , F. 2000 . "GaAs/GaAs twist-bonding for compliant substrates: interface structure and epitaxial growth" . Appl. Surf. Sci. , 164 : 15
   Web of Science ®Google Scholar
• Rocher , A. and Snoeck , E. 1999 . "Misfit dislocations in (001) semiconductor heterostructures grown by epitaxy" . Mater. Sci. Engng. B , 67 : 62
   Google Scholar
• Gorbenko , O.Yu. , Graboy , I.E. , Kaul , A.R. and Zandbergen , H.W. 2000 . "HREM and XRD characterization of epitaxial perovskite manganites" . J. Magn. Magn. Mater. , 211 : 97
   Web of Science ®Google Scholar
• McKee , R.A. , Walker , F.J. and Chisholm , M.F. 1998 . "Crystalline oxides on silicon: the first five monolayers" . Phys. Rev. Lett. , 81 : 3014
   Web of Science ®Google Scholar
• Ernst , F. , Recnik , A. , Langjahr , P.A. , Nellist , P.D. and Ruhle , M. 1999 . "Atomistic structure of misfit dislocations in SrZrO 3 /SrTiO 3 interfaces" . Acta Mater. , 47 : 183
   Web of Science ®Google Scholar
• Stoneham , A.M. , Ramos , M.M.D. and Sutton , A.P. 1993 . "How do they stick together? The statics and dynamics of interfaces" . Phil. Mag. A , 67 : 797
   Google Scholar
• Kubo , M. , Oumi , Y. , Miura , R. , Stirling , A. , Miyamoto , A. , Kawasaki , M. , Yoshimoto , M. and Koinuma , H. 1997 . "Atomic control of layer-by-layer epitaxial growth on SrTiO 3 (001): MD simulations" . Phys. Rev. B , 56 : 13535
   Web of Science ®Google Scholar
• Sayle , D.C. 1999 . "Strain reduction in supported materials; the formation of cracks and dislocations" . J. Mater. Chem. , 9 : 607
   Web of Science ®Google Scholar
• Shluger , A.L. , Rohl , A.L. and Gay , D.H. 1995 . "Properties of small clusters at ionic surfaces: Properties of (NaCl) n clusters n =1-48 at the (001) MgO surface" . Phys. Rev. B , 51 : 13631
   Web of Science ®Google Scholar
• Novaco , A.D. and McTague , J.P. 1977 . "Orientational epitaxy--the orientational ordering of incommensurate structures" . Phys. Rev. Lett. , 38 : 1286
   Web of Science ®Google Scholar
• Tasker , P.W. and Stoneham , A.M. 1987 . "The stabilisation of oxide and oxide-metal interfaces by defects and impurities" . Journal de Chemie Physique , 84 : 149
   Web of Science ®Google Scholar
• Balluffi , R.W. , Brokman , A. and King , A.H. 1982 . "CSL DSC lattice model for general crystal-crystal boundaries and their line defects" . Acta metall. , 30 : 1453
   Google Scholar
• Sayle , T.X.T. , Catlow , C.R.A. , Sayle , D.C. , Parker , S.C. and Harding , J.H. 1993 . "Computer simulation of thin film heteroepitaxial ceramic interfaces using a near-coincidence-site lattice theory" . Phil. Mag. A , 68 : 565
   Google Scholar
• Sayle , D.C. , Maicaneanu , S.A. , Slater , B. and Catlow , C.R.A. 1999 . "Exercising control over the influence of the lattice misfit on the structure of oxide-oxide thin film interfaces" . J. Mater. Chem. , 9 : 2779
   Web of Science ®Google Scholar
• Wolf , D. and Jaszczak , J.A. 1993 . "Tailored elastic behaviour of multilayers through controlled interface structure" . J. Comput.-Aid. Mater. Des. , 1 : 111
   Google Scholar
• Zhou , S.J. , Beazley , D.M. , Lomdahl , P.S. and Holian , B.H. 1997 . "Large-scale molecular dynamics simulations of three-dimensional ductile failure" . Phys. Rev. Lett. , 78 : 479
   Web of Science ®Google Scholar
• Sepliarsky , M. , Phillpot , S.R. , Wolf , D. , Stachiotti , M.G. and Migoni , R.L. 2000 . "Atomic-level simulation of ferroelectricity in perovskite solid solutions" . Appl. Phys. Lett. , 76 : 3986
   Web of Science ®Google Scholar
• Valladares , A. , White , J.A. and Sutton , A.P. 1998 . "First principle simulations of the structure, formation, and migration energies of kinks on the 90° partial dislocation in silicon" . Phys. Rev. Lett. , 81 : 4903
   Web of Science ®Google Scholar
• Duffy , D.M. 1986 . "Grain boundaries in ionic crystals" . J. Phys. C: solid State Phys. , 19 : 4393
   Web of Science ®Google Scholar
• Watson , G.W. , Kelsey , E.T. , De Leeuw , N.H. , Harris , D.J. and Parker , S.C. 1996 . "Atomistic simulation of dislocations, surfaces and interfaces in MgO" . J. Chem. Soc., Faraday Trans. , 92 : 433
   Google Scholar
• Watson , G.W. , Kelsey , E.T. and Parker , S.C. 1999 . "Atomistic simulation of screw dislocations in rock salt structured materials" . Phil. Mag. A , 79 : 527
   Google Scholar
• Sayle , D.C. 1999 . "The predicted 3-D atomistic structure of an interfacial screw-edge dislocation" . J. Mater. Chem. , 9 : 2961
   Web of Science ®Google Scholar
• Sayle , D.C. and Watson , G.W. 2000 . "Simulated amorphisation and recrystallisation: nanocrystallites within meso-scale supported oxides" . J. Mater. Chem. , 10 : 2241
   Web of Science ®Google Scholar
• Serra , A. , Bacon , D.J. and Pond , R.C. 1999 . "Dislocations in interfaces in the hcp metals--I. Defects formed by absorption of crystal dislocations" . Acta. Mater. , 47 : 1425
   Web of Science ®Google Scholar
• Levay , A. , Mobus , G. , Vitek , V. , Ruhle , M. and Tichy , G. 1999 . "Structure of misfit dislocations in niobium-saphire interfaces and strength of interfacial bonding: an atomistic study" . Acta Mater. , 47 : 4143
   Web of Science ®Google Scholar
• Oyama , N. , Ohta , E. , Takeda , K. , Shiraishi , K. and Yamaguchi , H. 1999 . "First-principles calculation for misfit dislocations in InAs/GaAs(110) heteroepitaxy" . Surf. Sci. , 433 : 900
   Web of Science ®Google Scholar
• Phillpot , S.R. , Keblinski , P. , Wolf , D. and Cleri , F. 1999 . "Synthesis and characterization of a polycrystalline ionic thin film by large-scale molecular dynamics simulation" . Interface Sci. , 7 : 15
   Google Scholar
• Wunderlich , W. , Fujimoto , M. and Ohsato , H. 2000 . "Molecular dynamics calculations about misfit dislocations at the TiO 3 /SrTiO 3 interface" . Thin Solid Films , 375 : 9
   Web of Science ®Google Scholar
• Baker , J. and Lindgard , P.-A. 1999 . "Heteroepitaxial strain in alkali halide thin films: KCl on NaCl" . Phys. Rev. B , 60 : 16941
   Web of Science ®Google Scholar
• Dong , L. , Schnitker , J. , Smith , R.W. and Srolovitz , D.J. 1998 . "Stess relaxation and misfit dislocation nucleation in the growth of misfiting films: a molecular dynamics study" . J. Appl. Phys. , 83 : 217
   Web of Science ®Google Scholar
• Sayle , D.C. , Catlow , C.R.A. , Perrin , M.-A. and Nortier , P. 1996 . "Computer modelling of the V 2 O 5 /TiO 2 interface" . J. Phys. Chem. , 100 : 8940
   Web of Science ®Google Scholar
• Sayle , D.C. , Sayle , T.X.T. , Parker , S.C. , Harding , J.H. and Catlow , C.R.A. 1995 . "The stability of defects in the ceramic interfaces, MgO/MgO and CeO 2 /Al 2 O 3" . Surf. Sci. , 334 : 170
   Web of Science ®Google Scholar
• Sutton , A.P. and Balluffi , R.W. 1987 . "On geometric criteria for low interfacial energy" . Acta metal. , 35 : 2177
   Google Scholar
• Putna , E.S. , Vohs , J.M. and Gorte , R.J. 1996 . "Evidence for weakly bound oxygen on ceria films" . J. Phys. Chem. , 100 : 17862
   Web of Science ®Google Scholar
• Bond , G.C. , Flamerz , S. and Shukri , R. 1989 . "Structure and reactivity of transition-metal oxide monolayers" . Faraday Discuss., Chem. Soc. , 87 : 65
   Google Scholar
• Gay , D.H. and Rohl , A.L. 1995 . "MARVIN: A new computer code for studying surfaces and interfaces and its application to calculating the crystal morphologies of corundum and zircon" . J. Chem. Soc., Faraday Trans. , 91 : 925
   Google Scholar
• Lewis , G.V. and Catlow , C.R.A. 1985 . "Potential models for ionic oxides" . J. Phys. C: Solid State Phys. , 18 : 1149
   Web of Science ®Google Scholar
• Dwivedi , A. and Cormack , A.N. 1990 . "A computer simulation study of the defect structure of calcia-stabilized zirconia" . Philos. Mag. A , 61 : 1
   Web of Science ®Google Scholar
• Sayle , D.C. and Watson , G.W. 2001 . "Structural exploration of thin film oxide interfaces via simulated amorphisation and recrystallisation" . Surf. Sci. , 473 : 97
   Web of Science ®Google Scholar
• Sayle , D.C. , Catlow , C.R.A. , Harding , J.H. , Healy , M.J.F. , Maicaneanu , S.A. , Parker , S.C. , Slater , B. and Watson , G.W. 2000 . "Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces" . J. Mater. Chem. , 10 : 1315
   Web of Science ®Google Scholar
• Chern , G. 1997 . "Incommensurate growth and interface stability in MgO/SrTiO 3 (001)" . Surf. Sci. , 387 : 183
   Web of Science ®Google Scholar
• Lind , D.M. , Berry , S.D. , Chern , G. , Mathias , H. and Testardi , L.R. 1992 . "Growth and structural characterization of Fe 3 O 4 and NiO thin films and superlattices grown by oxygen-plasma-assisted molecular-beam epitaxy" . Phys. Rev. B , 45 : 1838
   Web of Science ®Google Scholar
• Kamien , R.D. and Lubensky , T.C. 1999 . "Minimal surfaces, screw dislocations, and twist grain boundaries, Phys" . Rev. Lett. , 82 : 2892
   Web of Science ®Google Scholar
• Recio , J.M. , Pandey , R. , Ayuela , A. and Kunz , A.B. 1993 . "Molecular-orbital calculations on (MgO) n and (MgO) n + clusters n =1-13;" . J. Chem. Phys. , 98 : 4783
   Web of Science ®Google Scholar
• Cotter , M. , Campbell , S. , Egdell , R.G. and Mackrodt , W.C. 1988 . "Growth of ordered BaO overlayers on MgO(001)" . Surf. Sci. , 197 : 208
   Web of Science ®Google Scholar
• Sayle , D.C. and Watson , G.W. 2001 . "The atomistic structures of MgO/SrTiO 3 (001) and BaO/SrTiO 3 (001) using simulated amorphization and recrystallization" . J. Phys. Chem. , 105 : 5506
   Web of Science ®Google Scholar
• Chern , G. and Cheng , C. 1999 . "Interface matching in oxides of rocksalt/rocksalt(001) and rocksalt/perovskite(001)" . J. Vac. Sci. Technol. A , 17 : 1097
   Web of Science ®Google Scholar
• Maicaneanu , S.A. , Sayle , D.C. and Watson , G.W. 2001 . "Evolution and atomistic structure of dislocations defects and clusters within CeO 2 supported on ZrO 2" . Chem. Commun. , : 289
   Web of Science ®Google Scholar
• Trovarelli , A. 1996 . "Catalytic properties of ceria and CeO 2-containing materials" . Catal. Rev. Sci. Eng. , 38 : 439
   Web of Science ®Google Scholar
• Putna , E.S. , Bunluesin , T. , Fan , X.L. , Gorte , R.J. , Vosh , J.M. , Lakis , R.E. and Egami , T. 1999 . "Ceria films on zirconia substrates: models for understanding oxygen-storage properties" . Catal. Today , 50 : 343
   Web of Science ®Google Scholar
• Putna , E.S. , Vohs , J.M. and Gorte , R.J. 1997 . "Characterization of ceria films on α-Al 2 O 3 (0001) and polycrystalline zirconia using O 2 TPD with labelled 18 O 2" . Catal. Lett. , 45 : 143
   Web of Science ®Google Scholar
• Dmowski , W. , Mamontov , E. , Egami , T. , Putna , E.S. and Gorte , R. 1998 . "Energy-dispersive surface X-ray scattering study of thin ceria overlayer on zirconia: Structural evolution with temperature" . Physica B , 248 : 95
   Google Scholar