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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…
Dependence of electronic polarization on octahedral rotations in TbMnO3 from first principles
Andrei Malashevich, David Vanderbilt
The electronic contribution to the magnetically induced polarization in orthorhombic TbMnO3 is studied from first principles. We compare the cases in which the spin cycloid, which…
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…
First-principles modeling of multferroic RMnO
Kun Cao, Guang-Can Guo, David Vanderbilt +1
We investigate the phase diagrams of RMnO via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magne…
First-principles theory of magnetically induced ferroelectricity in TbMnO3
Andrei Malashevich, David Vanderbilt
We study the polarization induced via spin-orbit interaction by a magnetic cycloidal order in orthorhombic TbMnO3 using first-principle methods. The case of magnetic spiral lying i…