9780735401464

All of the papers were peer reviewed. They address the fundamental understanding of ferroelectrics and piezoelectrics using first-principles theory and experiments over a broad range of topics on the nature of ferroelectrics. Included are papers on recent developments in piezoelectricity, phase transitions, alloy properties, thin films, structure and dynamics of nano-polar domains, and prediction of new materials with enhanced responses.

Preface	p. ix
Pressure as a Probe of the Physics of Compositionally-Substituted Quantum Paraelectrics: SrTiO[subscript 3]	p. 1
Temporal Effects in Dielectric Properties of Some Antiferroelectric Complex Perovskites	p. 10
Disorder in BaTiO[subscript 3] and SrTiO[subscript 3] and the "Ferroelectric" Transition in SrTi[superscript 18]O[subscript 3]	p. 20
Non-Debye Domain Wall Response of SrTi[subscript 18]O[subscript 3]	p. 26
Noise and Aging of Relaxor Ferroelectrics	p. 33
Diffusive Phase Transitions in Ferroelectrics and Antiferroelectrics	p. 41
Temperature Dependence of the Local Structure in Pb Containing Relaxor Ferroelectrics	p. 48
Anti-ferrodistortive Nanodomains in PMN Relaxor	p. 55
Micro-Brillouin Investigations of Relaxor Ferroelectrics	p. 65
Structure of Nanodomains in Relaxors	p. 74
Conformal Domain Miniaturization and Adaptive Monoclinic (Pseudo-orthorhombic) Ferroelectric States	p. 84
Condensation and Slow Dynamics of Polar Nanoregions in Lead Relaxors	p. 98
Correlations between the Structure and Dielectric Properties of Pb(Sc[subscript 2/3] W[subscript 1/3])O[subscript 3]--Pb(Ti/Zr)O[subscript 3] Relaxors	p. 108
Cation Ordering in Single Crystals of 1:1 and 1:2 Complex Perovskite Solid Solutions	p. 118
First Principles Investigation of Novel Ferroelectric Perovskite Alloys Based on A-site Substitution	p. 124
Ab Initio Study of Silver Niobate	p. 130
Off-Center Atomic Displacements in BaTiO[subscript 3] Quantum Dots	p. 139
First Principles Calculations of Ionic Vibrational Frequencies in PbMg[subscript 1/3]Nb[subscript 2/3]O[subscript 3]	p. 146
E-Field and Temperature Dependent Transformation in [left angle bracket]102[right angle bracket]-Cut PMN-PT Crystal	p. 152
Polarization Rotation and Monoclinic Phase in Relaxor Ferroelectric PMN-PT Crystal	p. 160
PbTiO[subscript 3] at Finite Temperature: An Ab-initio Molecular Dynamics Study	p. 168
Ferroelectric Instabilities and Self-Consistent Mechanism for the Isotopic Substitution in KDP	p. 176
First-Principles Calculations of K[subscript 2] SeO[subscript 4] Dielectrics	p. 186
Point Defects and Physical Properties of Ferroelectrics: Lithium Niobate	p. 196
Quantum Chemical Modeling of Electron and Hole Polarons in ABO[subscript 3] Perovskites	p. 204
Calculations of Perovskite Polar Surface Structures	p. 210
Extending First Principles Modeling with Crystal Chemistry: A Bond-Valence Based Classical Potential	p. 220
Large-Scale Quantum Chemical Modeling of the Phase Transitions in KTN Solid Solutions	p. 231
Progress in Quantum Monte Carlo Calculations of Perovskite Transition Metal Oxides	p. 241
Phase-Free Quantum Monte Carlo Method: Random Walks Using General Basis Sets	p. 251
Site-Specific X-ray Photoelectron Spectroscopy: A New Method to Measure Partial Density of Valence States	p. 261
Car-Parrinello Molecular Dynamics in a Finite Homogeneous Electric Field	p. 269
First-Principles WDA Calculations for Ferroelectric Materials	p. 276
Author Index	p. 287
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Fundamental Physics of Ferroelectrics 2003

0735401462

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