Oxide chemistry and local structure of PbZr_xTi _1-xO₃ studied by density-functional theory supercell calculations

Keyphrases

• Oxides 100%
• Local Structure 100%
• Density Functional Theory 100%
• Repulsive Interaction 100%
• Supercell Calculations 100%
• Chemistry Structure 100%
• Phase Transition 50%
• Rhombohedral 50%
• Monoclinic 50%
• Statistical Analysis 50%
• Electrostatic Interaction 50%
• Structural Motif 50%
• Bonding Interactions 50%
• Tetragonal Phase 50%
• Supercells 50%
• Cation Arrangement 50%
• Phase Boundary 50%
• Disordered Solid Solution 50%
• Relaxed Density 50%
• Random Arrangement 50%
• Crystal Chemical 50%
• Perovskite Structure 50%
• Electromechanical Properties 50%
• Piezoelectric Applications 50%
• Theory Structure 50%
• Ti-rich 50%
• Composition Variation 50%
• Atom Displacements 50%
• Chemical Structural 50%
• Density Functional Theory (DFT) Calculations 50%

Chemistry

• Chemistry 100%
• Oxide 100%
• Density Functional Theory 100%
• Cation 100%
• Electrostatic Force 66%
• Dioxygen 33%
• First Principle 33%
• Phase Interface 33%
• Structural Motif 33%
• Solid Solution 33%

Material Science

• Density 100%
• Oxide Compound 100%
• Piezoelectricity 33%
• Solid Solutions 33%
• Phase Interface 33%
• Perovskite Structure 33%
• Structural Motif 33%