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Domain walls and ferroelectric reversal in corundum derivatives
Meng Ye, David Vanderbilt
Domain walls are the topological defects that mediate polarization reversal in ferroelectrics, and they may exhibit quite different geometric and electronic structures compared to…
Temperature effects in the band structure of topological insulators
Bartomeu Monserrat, David Vanderbilt
We study the effects of temperature on the band structure of the BiSe family of topological insulators using first-principles methods. Increasing temperature drives these m…
Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides
Cyrus E. Dreyer, Anderson Janotti, Chris G. Van de Walle +1
Accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurt…
Ferroelectricity in corundum derivatives
Meng Ye, David Vanderbilt
The search for new ferroelectric (FE) materials holds promise for broadening our understanding of FE mechanisms and extending the range of application of FE materials. Here we inve…
Intertwined Rashba, Dirac and Weyl Fermions in Hexagonal Hyperferroelectrics
Domenico Di Sante, Paolo Barone, Alessandro Stroppa +3
By means of density functional theory based calculations, we study the role of spin-orbit coupling in the new family of ABC hyperferroelectrics [Phys. Rev. Lett. 112, 127601 (2014)…