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First-principles theory of flexoelectricity
Massimiliano Stengel, David Vanderbilt
In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wav…
Metal-insulator transition and topological properties of pyrochlore iridates
Hongbin Zhang, Kristjan Haule, David Vanderbilt
Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in IrO (=Y, Eu, Sm, Nd, P…
Surface polarization and edge charges
Yuanjun Zhou, Karin Rabe, David Vanderbilt
The term "surface polarization" is introduced to describe the in-plane polarization existing at the surface of an insulating crystal when the in-plane surface inversion symmetry is…
Magnetic charges and magnetoelectricity in hexagonal rare-earth manganites and ferrites
Meng Ye, David Vanderbilt
Magnetoelectric (ME) materials are of fundamental interest and show broad potential for technological applications. Commonly the dominant contribution to the ME response is the lat…