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First-principles study of high-field piezoelectricity in tetragonal PbTiO3
Anindya Roy, Massimiliano Stengel, David Vanderbilt
We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal…
Berry-phase theory of polar discontinuities at oxide-oxide interfaces
Massimiliano Stengel, David Vanderbilt
In the framework of the modern theory of polarization, we rigorously establish the microscopic nature of the electric displacement field D. In particular, we show that the longitud…
First-principles modeling of ferroelectric capacitors via constrained-D calculations
Massimiliano Stengel, David Vanderbilt, Nicola A. Spaldin
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and shor…