Atomic displacements at a ∑3(111) grain boundary in BaTiO₃: A first-principles determination

Engineering & Materials Science

• Grain boundaries 97%
• Electronic structure 95%
• Local density approximation 67%
• Atoms 66%
• Band structure 44%
• Nuclear energy 32%
• Oxygen 25%

Physics & Astronomy

• grain boundaries 71%
• spacing 49%
• electronic structure 48%
• expansion 40%
• nuclear energy 34%
• oxygen atoms 33%
• atomic structure 32%
• attraction 31%
• contraction 30%
• approximation 16%
• atoms 16%

Chemical Compounds

• Grain Boundary 100%
• Displacement 78%
• Electronic State 47%
• Local-Density Approximation 46%
• Electronic Band Structure 32%
• Oxygen Atom 25%
• Force 21%
• Volume 18%
• Energy 15%