Related papers: High-throughput computation of electric polarizati…
Berry phase polarization calculations have been investigated for several ferroelectric materials from the point of view of practical calculations. It was shown that interpretation of the results is particular to each case due to the…
The switching polarization of a ferroelectric is a characterization of the current that flows due to changes in polarization when the system is switched between two states. Computation of this change in polarization in crystal systems has…
Recent theoretical advances have established that the electric polarization in an insulating crystal can be viewed as a multivalued quantity that is determined by certain Berry phases associated with the occupied Bloch bands. The…
The so-called {\it Modern Theory of Polarization}, which rigorously defines the spontaneous polarization of a period solid and provides a route for its computation in electronic structure codes through the Berry phase, is introduced in a…
Condensed matter physics is often concerned with determining the response of a solid to an external stimulus. This paper revisits and extends the microscopic formalism for calculating response coefficients -- here referred to as…
It is nowadays a quite diffuse idea that variations of electronic polarisation, as introduced by Resta[1], in condensed matter theory are related to a "Berry phase"[2], as shown by Vanderbilt. The derivation of the latter geometric phase is…
Density functional calculations of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite…
We discuss characterization of the polarization for insulators under the periodic boundary condition in terms of the Berry phase, clarifying confusing subtleties. For band insulators, the Berry phase can be formulated in terms of the Bloch…
The dipole moment of any finite and neutral system, having a square-integrable wavefunction, is a well defined quantity. The same quantity is ill-defined for an extended system, whose wavefunction invariably obeys periodic (Born-von Karman)…
Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…
The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of polarization, Born-effective charges and topological invariants using a…
A perturbation theory of the static response of insulating crystals to homogeneous electric fields, that combines the modern theory of polarization (MTP) with the variation-perturbation framework is developed, at unrestricted order of…
Ferroelectric materials have promising applications in solar-energy conversion and electro-optic devices. The internal gradient fields produced by the macroscopic polarization may improve electronic and transport semiconducting properties.…
The polarization of a material and its response to applied electric and magnetic fields are key solid-state properties with a long history in insulators, although a satisfactory theory required new concepts such as Berry-phase gauge fields.…
We consider the flow of polarization current J(t)=dP/dt produced by a homogeneous electric field E(t) or by rapidly varying some other parameter in the Hamiltonian of a solid. For an initially insulating system and a collisionless time…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Under a pressure of ~150 GPa solid molecular hydrogen undergoes a phase transition accompanied by a dramatic rise in infra-red absorption in the vibron frequency range. We use the Berry's phase approach to calculate the electric…