Measurements and ab initio molecular dynamics simulations of the high temperature ferroelectric transition in hexagonal RMnO₃

Keyphrases

• High Temperature 100%
• RMnO3 100%
• Ab Initio Molecular Dynamics Simulation 100%
• Ferroelectric Transition 100%
• Electric Polarization 66%
• Mn Sites 66%
• HoMnO3 66%
• Electronic Structure 33%
• Local Structure 33%
• Bond Distance 33%
• Structural Change 33%
• Structural Measurements 33%
• Increased Temperature 33%
• Transition Temperature 33%
• Polyhedron 33%
• Structure Change 33%
• Rare Earth 33%
• Large Displacement 33%
• Interatomic Bonds 33%
• Local Symmetry 33%
• YMnO3 33%
• Rehybridization 33%
• Distance Factor 33%
• Born Effective Charge Tensor 33%
• Thermal Factors 33%

Chemistry

• Structure 100%
• Molecular Dynamics 100%
• Ferroelectric Transition 100%
• Electronic State 33%

Material Science

• Ferroelectric Material 100%
• Electronic Structure 50%