- Quantum-mechanical investigation of bonding and vibrational properties of CO-adsorbed copper
- Evolution of the Structure and Thermodynamic Stability of the BaTiO3001 Surface Alexie M. Kolpak,1
- Correlations betweenthe Structureand Dielectric Propertiesof Pb(Sc2/3
- Ab initio study of silver niobate Ilya Grinberg* and Andrew M. Rappe*
- First-principles investigation of the highly tetragonal ferroelectric material Bi(Zn12Ti12)O3 Tingting Qi, Ilya Grinberg, and Andrew M. Rappe
- Structure and Polarization in the High Tc Ferroelectric BiZn; TiO3-PbTiO3 Solid Solutions Ilya Grinberg,1
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 015224 (5pp) doi:10.1088/0953-8984/20/01/015224
- Nonmonotonic Composition Dependence of the Dielectric Response of Ba1-xCaxZrO3
- Journal of the Korean Physical Society, Vol. 52, No. 4, April 2008, pp. 1206$1210 Bond-Valence Model of Ferroelectric PbTiOQ
- Existence of a photonic band gap in two dimensions Robert D. Meade, Karl D. Brommer, Andrew M. Rappe, and J. D. Joannopoulos
- 322 J. Opt. Soc. Am. B/Vol. 10, No. 2/February 1993 Measurement of the photon dispersion relation in
- Stress-Induced Phase Transition in Pb(Zr1/2Ti1/2)O3
- 328 J. Opt. Soc. Am. B/Vol. 10, No. 2/February 1993 Nature of the photonic band gap
- First principles study of carbon monoxide adsorption on zirconia-supported copper
- Local structure and macroscopic properties in PbMg1/3Nb2/3O3-PbTiO3 and PbZn1/3Nb2/3O3-PbTiO3 solid solutions
- Development of a bond-valence molecular-dynamics model for complex oxides Young-Han Shin, Valentino R. Cooper, Ilya Grinberg, and Andrew M. Rappe*
- Catalytic behavior at the nanoscale: CO adsorption on Al2O3-supported Pt clusters
- 528 OPTICS LETTERS / Vol. 18, No. 7 / April 1, 1993 Observation of surface photons on periodic dielectric arrays
- New Highly Polar Semiconductor Ferroelectrics through d8 Cation-O Vacancy Substitution into PbTiO3: A Theoretical Study
- Oxide-Supported Metal Thin-Film Catalysts: The How
- Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric Ilya Grinberg, Young-Han Shin, and Andrew M. Rappe
- Coadsorption of methyl radicals and oxygen on Rh(1 1 1) Eric J. Walter a,*, Andrew M. Rappe b
- Computational Study of the Self-Initiation Mechanism in Thermal Polymerization of Methyl Sriraj Srinivasan,
- Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization
- Non-monotonic composition dependence of the dielectric response of Ba1-xCaxZrO3: Supplementary Online Material
- Self-Initiation Mechanism in Spontaneous Thermal Polymerization of Ethyl and n-Butyl Acrylate: A Theoretical Study
- Nucleation and growth mechanism of ferroelectric domain-wall motion
- Investigation of chemisorbed molecular states for oxygen on rhodium ,,111... Eric J. Waltera)
- Rappe_1.doc Printed 3/5/06 1 RESERVE THIS SPACE
- Structure and vibrations of the vicinal copper ,,211... surface Department of Physics and Laboratory for Research on the Structure of Matter,
- Effect of Particle Size on the Adsorption of O and S Atoms on Pt: A Density-Functional Theory Study
- Adsorbate-Adsorbate Interactions and Chemisorption at Different Coverages Studied by Accurate ab initio Calculations: CO on Transition Metal Surfaces
- Direct in situ determination of the polarization dependence of physisorption
- Relating Fundamental Chemistry and Smart Materials with DFT Calculations Yashar Yourdshahyan, Ilya Grinberg, Na Sai,
- Short-circuit boundary conditions in ferroelectric PbTiO3 thin films Alexie M. Kolpak, Na Sai, and Andrew M. Rappe*
- Structural and vibrational properties of carbon monoxide adlayers on the copper ,,001... surface
- Hybrid density functional calculations of the band gap of GaxIn1-xN Xifan Wu,1 Eric J. Walter,2 Andrew M. Rappe,3 Roberto Car,1 and Annabella Selloni1
- Reversible Chemical Switching of a Ferroelectric Film R. V. Wang,1,2,* D. D. Fong,1
- Local Structure of PZT Valentine R. Cooper, Ilya Grinberg, Nathan R. Martin
- Quantitative criteria for transferable pseudopotentials in density functional theory Ilya Grinberg,1
- VOLUME 81, NUMBER 26 P H Y S I C A L R E V I E W L E T T E R S 28 DECEMBER 1998 Collective Motion and Structural Order in Adsorbate Vibrational Dynamics
- Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1-xCex)O3 solid solutions
- Orbital-Specific Analysis of CO Chemisorption on Transition-Metal Surfaces Sara E. Mason,*, Ilya Grinberg, and Andrew M. Rappe
- Modeling of Materials for Naval SONAR, Pollution Control, and Nonvolatile Memory Application
- Geometric formulation of quantum stress fields Christopher L. Rogers and Andrew M. Rappe
- Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities
- Supported metal electronic structure: Implications for molecular adsorption Valentino R. Cooper, Alexie M. Kolpak, Yashar Yourdshahyan, and Andrew M. Rappe*
- the Department of Energy, Division of Materials Science and Division of Chemical Sciences, under Contract No. DE-AC02-
- Variational Monte Carlo calculation of the spin gap in the 1 quantum Hall liquid Balazs Kralik, Andrew M. Rappe,* and Steven G. Louie
- VOLUME 77, NUMBER 26 P H Y S I C A L R E V I E W L E T T E R S 23 DECEMBER 1996 Substrate-Adsorbate Coupling in CO-Adsorbed Copper
- Reciprocity theorems and pseudoelectric fields for ab initio force calculations C. Wei, Steven P. Lewis, E. J. Mele, and Andrew M. Rappe
- Theoretical examination of stress fields in Pb(Zr0.5Ti0.5)O3 Nicholas J. Ramer,
- Efficient scaling of calculations involving separable nonlocal potentials Steven P. Lewis
- Internally Consistent Predictions of Surface Structural Relaxations
- Designed nonlocal pseudopotentials for enhanced transferability Nicholas J. Ramer and Andrew M. Rappe
- Surface Science 427428 (1999) 1114 www.elsevier.nl/locate/susc Accurate and efficient determination of chemisorption
- Application of a new virtual crystal approach for the study of disordered perovskites
- Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb,,Zr1xTix...O3
- Transferable relativistic Dirac-Slater pseudopotentials Ilya Grinberg, Nicholas J. Ramer,* and Andrew M. Rappe
- Adsorbate aggregation and relaxation of low-frequency vibrations M. V. Pykhtin
- Determination of Ferroelectric Compositional Phase Transition Using a
- Controlling adsorbate vibrational lifetimes using superlattices Steven P. Lewis
- Unique Quantum Stress Fields Christopher L. Rogers and Andrew M. Rappe
- Accurate construction of transition metal pseudopotentials for oxides
- appears that the insertion of a hydrogen molecule has the effect of filtering out one of these five channels, with nearly perfect
- Vacancies below the ,,111... surface of Pd Russel P. Kauffman*
- Extending first principles modeling with crystal chemistry: a bond-valence based classical
- First-principles extrapolation method for accurate CO adsorption energies on metal surfaces Sara E. Mason, Ilya Grinberg, and Andrew M. Rappe
- Oxide chemistry and local structure of PbZrxTi1xO3 studied by density-functional theory supercell calculations
- Silver solid solution piezoelectrics Ilya Grinberga)
- Correlations between the structure and dielectric properties of Pb,,Sc23W13...O3 Pb,,TiZr...O3 relaxors
- 9FALL 2004NAVO MSRC NAVIGATOR The development of "smart" materials
- Predicting morphotropic phase boundary locations and transition temperatures in Pb-and Bi-based perovskite solid solutions
- New Ferroelectrics for Naval SONAR and Modeling of Nanoscale Ferroelectric Nonvolatile Memory Materials
- Ferroelectric Phase Transition in Individual Single-Crystalline BaTiO3
- Effect of symmetry lowering on the dielectric response of BaZrO3 Joseph W. Bennett, Ilya Grinberg, and Andrew M. Rappe
- Nonmonotonic TC Trends in Bi-Based Ferroelectric Perovskite Solid Solutions Ilya Grinberg and Andrew M. Rappe
- BaCe1-xPdxO3-(0 e x e 0.1): Redox Controlled Ingress and Egress of Palladium in a Perovskite
- Polarization Effects on the Surface Chemistry of PbTiO3-Supported Pt Films Alexie M. Kolpak, Ilya Grinberg, and Andrew M. Rappe
- This article was downloaded by:[Rappe, A. M.] [Rappe, A. M.]
- Journal of Catalysis 249 (2007) 349358 www.elsevier.com/locate/jcat
- Nucleation and growth mechanism of ferroelectric domain-wall motion: Supplementary Online Material
- This article was downloaded by:[University of Pennsylvania] On: 18 December 2007
- Relationship between Local Structure and Relaxor Behavior in Perovskite Oxides Ilya Grinberg,1
- Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations W. A. Al-Saidi* and E. J. Walter
- Influence of Ferroelectric Polarization on the Equilibrium Stoichiometry of Lithium Niobate (0001) Surfaces
- Modeling of Materials for Naval SONAR, Pollution Control and Nonvolatile Memory Application
- Spontaneous Formation of Dipolar Metal Nanoclusters Sara E. Mason,
- Collective Coherent Control: Synchronization of Polarization in Ferroelectric PbTiO3 by Shaped THz Fields
- New Prospects for High Performance SONAR, Chemical Sensor, and Communication Device Materials
- Density functional study of PbTiO3 nanocapacitors with Pt and Au electrodes W. A. Al-Saidi and Andrew M. Rappe
- Published: January 25, 2011 r 2011 American Chemical Society 1125 dx.doi.org/10.1021/jp107704h |J. Phys. Chem. A 2011, 115, 11251132
- PHYSICAL REVIEW B 83, 144112 (2011) Pb-free ferroelectrics investigated with density functional theory: SnAl1/2Nb1/2O3 perovskites
- PHYSICAL REVIEW B 83, 205115 (2011) Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid
- A density functional theory study of adsorbate-induced work function change and binding energy: Olefins on Ag(111)
- n-alkyl thiol head-group interactions with the Au,,111... surface Y. Yourdshahyan, H. K. Zhang, and A. M. Rappe
- Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solid solutions
- Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory
- INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS First principles study of three-component SrTiO3/BaTiO3/PbTiO3
- Structure and energetics of alkanethiol adsorption on the Au,,111... surface Yashar Yourdshahyana)
- Ferroelectricity in ultrathin perovskite films Na Sai, Alexie M. Kolpak, and Andrew M. Rappe
- Accelerated Modeling and New Ferroelectric Materials for Naval SONAR Ilya Grinberg, Valentino R. Cooper,
- Optimization of quantum Monte Carlo wave functions using analytical energy derivatives
- Continuum elastic theory of adsorbate vibrational relaxation Steven P. Lewis
- CO on Pt,,111... puzzle: A possible solution Ilya Grinberg, Yashar Yourdshahyan, and Andrew M. Rappe
- PHYSICAL REVIEW B 83, 224108 (2011) Band-gap engineering via local environment in complex oxides
- PHYSICAL REVIEW B 84, 085106 (2011) Theoretical investigation of the evolution of the topological phase of Bi2Se3 under mechanical strain
- Supplementary Material: Polarization-dependence of palladium deposition on ferroelectric lithium niobate
- Polarization Dependence of Palladium Deposition on Ferroelectric Lithium Niobate (0001) Surfaces
- Studies of Perovskite Materials for High-Performance Storage Media, Piezoelectric, and Solar Energy Conversion Devices
- LUO ET AL. VOL. 5 ' NO. 11 ' 91549160 ' 2011 www.acsnano.org
- Multiple dielectric transitions in the PbTiO3-Bi(Zn1/2Ti1/2)O3-Bi(Mg1/2Ti1/2)O3 David M. Stein,1
- PHYSICAL REVIEW B 84, 144101 (2011) Lattice normal modes and electronic properties of the correlated metal LaNiO3
- Ultrafast Photovoltaic Response in Ferroelectric Nanolayers Dan Daranciang,1,2,3
- PHYSICAL REVIEW B 84, 245206 (2011) First-principles study of band gap engineering via oxygen vacancy doping