Orbital magneto-optical response of periodic insulators from first principles

npj Computational Materialsvolume 5, 32 (2019)

Orbital magneto-optical response of periodic insulators from first principles

Irina V. Lebedeva, David A. Strubbe, Ilya V. Tokatly, Angel Rubio

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 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.

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Doi
http://dx.doi.org/10.1038/s41524-019-0170-7
arxiv
http://arxiv.org/abs/1806.09886
Notes
We acknowledge the financial support from the European Research Council (ERC-2015-AdG-694097), Grupos Consolidados (IT578-13), European Union's H2020 program under GA no. 646259 (MOSTOPHOS) and no. 676580 (NOMAD) and Spanish Ministry (MINECO)Grant No. FIS2016-79464-P.

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