Kavli Affiliate: Nicole A. Benedek
| First 5 Authors: Ethan T. Ritz, Ethan T. Ritz, , ,
| Summary:
We present a technique for partitioning the total energy from a semi-local
density functional theory calculation into contributions from individual
electronic states in a localized Wannier basis. We use our technique to reveal
the key role played by the $s$ and $p$ orbitals of the apical oxygen atoms in a
curious elastic anomaly exhibited by ferroelectric PbTiO$_3$ under applied
stress, which has so far gone unexplained. Our technique enables new insights
into the chemical origins of the mechanical properties of materials, or any
property given by an energy derivative.
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