2024-03-29T00:18:10Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/2096732021-03-18T09:30:49Zcom_10261_115com_10261_3col_10261_368
Lebedeva, Irina
Strubbe, David A.
Tokatly, I. V.
Rubio, Angel
2020-04-29T13:15:34Z
2020-04-29T13:15:34Z
2019-03-06
npj Computational Materials 5: 32 (2019)
http://hdl.handle.net/10261/209673
10.1038/s41524-019-0170-7
http://dx.doi.org/10.13039/501100000780
http://dx.doi.org/10.13039/501100000781
http://dx.doi.org/10.13039/501100003329
Magneto-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.
openAccess
Orbital magneto-optical response of periodic insulators from first principles
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