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194 papers
Polar discontinuity screening by charge disproportionation in ferroelectric-nickelate superlattices
Edith Simmen, Jonathan Amara, Philippe Ghosez +1
We use density functional theory (DFT) to demonstrate rearrangement of charge disproportionation as a new mechanism for screening polar discontinuities at heterointerfaces. We focu…
Hidden chiral signatures in ferroaxial K2Zr(PO4)2
Nora Taufertshöfer, Awadhesh Narayan, Nicola A. Spaldin
We use first-principles calculations and multipole analyses to demonstrate the relationship between ferroaxiality and chirality in the prototypical ferroaxial material K2Zr(PO4)2.…
On multipoles, their decomposition by time-reversal symmetry, and the electric toroidal monopole
Vinzenz A. Müller, Nora Taufertshöfer, Nicola A. Spaldin
The multipole decomposition of the single-site density matrix provides a symmetry-adapted representation of local electronic degrees of freedom. Conventional, so-called fixed-shell…
Polarizing ultrathin ferroelectric BaTiO3 films through interfacial layer polarization
Ipek Efe, Edith Simmen, Tobias Goldenberger +3
An important requirement for the integration of ferroelectric thin films into devices is deterministic control of the polarization state in films of only a few unit cells in thickn…
Chiral Surface Phonons
Mike Pols, Nicola A. Spaldin
We use symmetry arguments combined with density functional theory to demonstrate that surfaces of centrosymmetric crystalline materials host surface phonons that are chiral. As mod…
Chirality in BaTiOCu(PO)
Alex Hallett, Nicola A. Spaldin
We present a first principles study of the ferrochiral phase transition in chiral BaTiOCu(PO), which has been shown using X-ray diffraction to proceed via the antiferro…