First-principles accurate total energy surfaces for polar structural distortions of BaTiO₃, PbTiO₃, and SrTiO₃: Consequences for structural transition temperatures

Chemistry

• Generalized Gradient Approximation 100%
• Ferroelectricity 50%
• Local-Density Approximation 33%
• Ferroelectric Transition 33%
• Reaction Temperature 33%
• Molecular Dynamics 33%
• Total Energy 33%
• Error 33%
• Lattice Parameter 16%
• Order Parameter 16%
• Density Functional Theory 16%
• Epitaxial Film 16%
• Thermal Expansion 16%
• Hamiltonian 16%
• Structure 16%
• Pressure 16%
• Simulation 16%
• Polarization 16%

Physics

• Distortion 33%
• Transition Temperature 33%
• First-Principles 33%
• Surface Energy 33%
• Exchange Correlation Energy 33%
• Temperature 33%
• Independent Variables 33%
• Shapes 33%
• Calculation 33%
• Nanoscale 16%
• Lattice Parameter 16%
• Thermal Expansion 16%
• Density Functional Theory 16%
• Lattice Mismatch 16%
• Standard 16%
• Region 16%
• Simulation 16%
• Pressure 16%
• Parameter 16%

Material Science

• Ferroelectric Material 50%
• Epitaxial Film 16%
• Lattice Constant 16%
• Structural Property 16%
• Lattice Mismatch 16%
• Thermal Expansion 16%