First-principles study of lattice dynamics and thermodynamics of TiO ₂ polymorphs

Keyphrases

• Thermodynamics 100%
• First-principles Study 100%
• TiO2 Polymorphs 100%
• Lattice Dynamics 100%
• Rutile 66%
• Thermodynamic Properties 33%
• Gibbs Free Energy 33%
• Ambient Pressure 33%
• Anatase 33%
• Phonon Dispersion 33%
• Heat Capacity 16%
• Thermodynamic Modeling 16%
• Phase Equilibria 16%
• Finite Temperature 16%
• Structural Properties 16%
• Density Functional Theory 16%
• Ambient Conditions 16%
• Orthorhombic 16%
• Dipole-dipole Interaction 16%
• Prediction Accuracy 16%
• Supercell Approach 16%
• Phonon Properties 16%
• Zirconium Dioxide 16%
• Bulk Modulus 16%
• Phonon Density of States 16%
• Debye Temperature 16%
• Phonon Frequencies 16%
• Capacity Function 16%
• Pressure-temperature Phase Diagram 16%
• Columbite 16%
• High-pressure Phase 16%
• Linear Response Theory 16%
• Energy Capacity 16%
• LO-TO Splitting 16%

Engineering

• Ambient Pressure 100%
• Phonon Dispersion 100%
• Heat Capacity 50%
• Temperature Phase 50%
• Good Agreement 50%
• Ambient Condition 50%
• Accurate Prediction 50%
• Supercell 50%
• Bulk Modulus 50%
• Linear Response 50%
• Pressure Phase 50%
• Polar Material 50%

Material Science

• Titanium Dioxide 100%
• Titanium Oxide 100%
• Lattice Vibration 100%
• Density 28%
• Thermodynamics Modeling 14%
• Elastic Moduli 14%
• Dipole-Dipole Interaction 14%