First-Principles Calculations for Ferroelectrics 2000

Aspen Center for Physics Winter Workshop

Aspen, CO USA

February 13-20, 2000

editor: R.E. Cohen


 

L. Eric Cross

Domain and Phase Change Contributions to Response in High Strain Piezoelectric Actuators

T. Egami

Competing Interactions in Complex Ferroelectric Systems

W. Kleemann, J. Dec, P. Lehnen, Th. Woike, and R. Pankrath

SBN:Ce, A Uniaxial Random-Field Dominated Relaxor Ferroelectric

Robert Blinc and Raša Pirc

The Spherical Random Bond - Random Field Model and the Relaxor to Ferroelectric Transition

P. K. Davies, L. Farber, M. Valant, and M. A. Akbas

Cation Ordering and Dielectric Properties of PMN-PSN Relaxors

I.K. Robinson and D.M. Fanning

Resonant X-ray Diffraction Search for Non-stoichiometric Chemically Ordered Domains in PMN

Yizhak Yacoby and Yako Girshberg

Phase Transitions in Perovskites with Off-center Ion Displacements

Raffaele Resta

What Makes an Insulator Different from a Metal?

L.Bellaiche, Alberto Garcia and David Vanderbilt

Finite-Temperature Investigation of Ferroelectric Solid Solutions from First-Principles: Application to the Structural Properties of Pb(Zr0.5Ti0.5 )O3

Jorge Iniguez, Alberto Garcia, J.M.Perez-Mato

Local Mode Transferability from Cubic Perovskite to Hexagonal Barium Titanate

Nicholas J.Ramer and Andrew M.Rappe

Determination of Ferroelectric Compositional Phase Transition Using a Novel Virtual Crystal Approach

Ph.Ghosez,D.Desquesnes, X.Gonze and K.M.Rabe

First-principles study of lattice instabilities in BaxSr1-xTiO3

Daniel Sanchez-Portal, Ivo Souza,and Richard M.Martin

LCAO Calculation of Dynamical Charges and Ferroelectricity

Zhigang Wu and Henry Krakauer

Charge Transfer Model of Atomic Ordering in Complex Perovskite Alloys

J.F.Scott and M.Dawber

Atomic–Scale an Nanoscale Self–Patterning in Ferroelectric Thin Films

A.Tkachuk, Haydn Chen, P.Zschack and E.Colla

Anomalous Synchrotron X-ray Scattering Studies of Nanodomains in Pb(Mg1/3Nb2/3 )O3

Huaxiang Fu and R.E. Cohen

Piezoelectric Response from Rotating Polarization

S.Stolbov, H.Fu, R.E.Cohen, L.Bellaiche, and David Vanderbilt

Comparison of Electromechanical Properties of BaTiO3 between LAPW and a Model Hamiltonian

S.Poykko and D.J.Chadi

Ab Initio Study of The Effect of Uniaxial Pressure on the Ferroelectric Properties of PbTiO3

X.Gonze, R.Caracas, P.Sonnet, F.Detraux, Ph.Ghosez, I.Noiret, J.Shamps

First-principle study of crystals exhibiting an incommensurate phase transition

B.G. Potter, Jr., B.A. Tuttle, and V. Tikare

Monte Carlo Simulation of Ferroelectric Domain Structure: 
Electrostatic and Elastic Strain Energy Contributions

Venkatraman Gopalan, K. Kitamura, Y. Furukawa

Domain Reversal and Wall Structure of 180o Ferroelectric Domains in LiTaO3 Crystals

A.Krishnan, M.M.J. Treacy, M.E.Bisher, P.Chandra and P.B.Littlewood

Maxwellian Charge in Domain Walls

A.A.Sirenko, I.A.Akimov, C.Bernhard, A.M.Clark, J.-H.Hao,Weidong Si, and X.X.Xi

Lattice Dynamical Properties of SrTiO3 Thin Films

A.M. Bratkovsky and A.P. Levanyuk

Abrupt Appearance of the Domain Pattern and Fatigue of Thin Ferroelectric Films

A.M. Bratkovsky and A.P. Levanyuk

Ferroelectric Phase Transitions in Films with Depletion Charge

V. Hugo Schmidt, Chi-Shun Tu, C.-H. Yeh, H. Luo and F.-C. Chao

Light Scattering and Dielectric Measurements in (PbMg1/3Nb2/3O3)0.67(PbTiO3)0.33 Single Crystal

Gary W.Bohannan

Interpretation of Complex Permittivity in Pure and Mixed Crystals

Dennis P.Clougherty

Ferroelectricity in (K@C 60 )n

Yoon-Seock Choi and Jong-Jean Kim

Relaxation Time Distribution Function g(t ) of the Dipole Glass DRADP-x

S.Tinte and M.G.Stachiotti

Atomistic Simulation of Surface Effects in BaTiO3

Yoed Tsur and Clive A. Randall

How Trivalent Amphoteric Dopants in BaTiO3 Ceramics Improve Reliability of Capacitors

Alexandra Navrotsky

Thermochemistry of Complex Perovskites

Ekhard K.H.Salje

Quantum Saturation of the Spontaneous Polarisation in Ferroelectric Materials

B. Noheda, J.A.Gonzalo, R.Guo, S.-E.Park, L.E.Cross, D.E.Cox, and G. Shirane

The Monoclinic Phase in PZT: New Light on Morphotropic Phase Boundaries

P.M.Gehring, S.B.Vakhrushev, G.Shirane

Soft Mode Anomalies n the Perovskite Relaxor Pb(Mg1/3Nb2/3 )O3

H.Kjønsberg and S.M.Girvin

The Classical Phase Transition in LiHoF4: Results from Mean Field Theory and Monte Carlo Simulations

M.M.Ossowski and J. Hardy and R.W.Smith

Structural Transitions in NaCN and KCN

Jianjun Liu, M. M. Ossowski, and J. R. Hardy, Chun-gang Duan and W.N. Mei

Simulation of Structural Transformation in Aragonite CaCO3

G. A. Samara

Pressure as a Probe of the Physics of ABO3 Relaxor Ferroelectrics

Stephen Ducharme, S. P. Palto, L. M. Blinov, and V. M. Fridkin

Physics of Two-Dimensional Ferroelectric Polymers

L.L. Boyer, M.J. Mehl, W.N. Mei Chun-gang Duan,.W.Flocken, R.A.Guenther, J.R.Hardy,  and H.T.Stokes

Predicted Properties of NaCaF3

Nicola A.Hill

First Principles study of Multiferroic Magnetoelectric Manganites