Parameter-free prediction of phase transition in PbTiO₃ through combination of quantum mechanics and statistical mechanics

Keyphrases

• PbTiO3 100%
• Statistical Mechanics 100%
• Phase Transition 100%
• Parameter-free 100%
• Quantum Mechanics 100%
• Paraelectric 100%
• Domain Walls 66%
• First-principles 33%
• Thermodynamics 33%
• Landau Theory 33%
• Density Functional Theory 33%
• Ferroelectric Materials 33%
• Principles-based 33%
• Unveiling 33%
• Theoretical Data 33%
• Domain Wall Energy 33%
• Weighted Sums 33%
• Effective Hamiltonian 33%
• Total Entropy 33%

Physics

• Statistical Mechanics 100%
• Quantum Theory 100%
• Ferroelectric Material 100%
• Mechanics 100%
• Domain Wall 75%
• First Principle 25%
• Density Functional Theory 25%
• Ground State 25%

Material Science

• Ferroelectric Material 100%
• Domain Wall 75%
• Density 25%