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Orbital magneto-optical response of periodic insulators from first principles

AuthorsLebedeva, Irina ; Strubbe, David A.; Tokatly, I. V. ; Rubio, Ángel
Issue Date6-Mar-2019
PublisherSpringer Nature
Citationnpj Computational Materials 5: 32 (2019)
AbstractMagneto-optical response, i.e. optical response in the presence of a magnetic field, is commonly used for characterization of materials and in optical communications. However, quantum mechanical description of electric and magnetic fields in crystals is not straightforward as the position operator is ill defined. We present a reformulation of the density matrix perturbation theory for time-dependent electromagnetic fields under periodic boundary conditions, which allows us to treat the orbital magneto-optical response of solids at the ab initio level. The efficiency of the computational scheme proposed is comparable to standard linear-response calculations of absorption spectra and the results of tests for molecules and solids agree with the available experimental data. A clear signature of the valley Zeeman effect is revealed in the continuum magneto-optical spectrum of a single layer of hexagonal boron nitride. The present formalism opens the path towards the study of magneto-optical effects in strongly driven low-dimensional systems.
Publisher version (URL)http://dx.doi.org/10.1038/s41524-019-0170-7
Identifiersdoi: 10.1038/s41524-019-0170-7
issn: 2057-3960
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