A beginner's guide to the modern theory of polarization

By N. Spaldin. 2012

510 citations recorded by the source corpus.

The so-called Modern Theory of Polarization, which rigorously defines the spontaneous polarization of a periodic solid and provides a route for its computation in electronic structure codes through the Berry phase, is introduced in a simple qualitative discussion.

Subfields: Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/6204767b217826b4b83e3d25c5daba740f8d3d1c

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In Atomic and Molecular Physics, and Optics

In Electronic, Optical and Magnetic Materials

In Inorganic Chemistry

Citations in the corpus

First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017, unknown): “Calculation of IR intensities is much more involved for periodic systems compared to molecules in vacuum because there is no unique definition of the dipole moment for periodic systems and therefore the calculation requires in principle a Berry-phase approach.(121) However, this option is not availa”
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows (2017, background): “Polarization is a lattice vector, meaning it is only defined modulo a quantum of polarization defined by the electron charge, lattice vectors and unit cell volume [52].”
ShengBTE: A solver of the Boltzmann transport equation for phonons (2014, background): “An auxiliary element in the computation of the vibrational spectrum is a set of Born effective charges [35] togetherwith an estimation of the dielectric tensor of the solid.”