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  Orbital magneto-optical response of periodic insulators from first principles

Lebedeva, I. V., Strubbe, D. A., Tokatly, I. V., & Rubio, A. (2019). Orbital magneto-optical response of periodic insulators from first principles. npj Computational Materials, 5: 32. doi:10.1038/s41524-019-0170-7.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-5429-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-AA79-5
Genre: Journal Article

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https://arxiv.org/abs/1806.09886 (Preprint)
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 Creators:
Lebedeva, I. V.1, Author
Strubbe, D. A.2, Author
Tokatly, I. V.1, 3, 4, Author
Rubio, A.1, 5, 6, Author              
Affiliations:
1Nano-Bio Spectroscopy Group and ETSF, Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU- 20018 San Sebastían, ou_persistent22              
2Department of Physics, School of Natural Sciences, University of California, Merced, ou_persistent22              
3Donostia International Physics Center (DIPC), ou_persistent22              
4KERBASQUE, Basque Foundation for Science, ou_persistent22              
5Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
6Center for Free-Electron Laser Science, ou_persistent22              

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Free keywords: Electronic properties and materials; Nonlinear optics
 Abstract: 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.

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Language(s): eng - English
 Dates: 2018-08-242019-02-182019-03-06
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1806.09886
DOI: 10.1038/s41524-019-0170-7
 Degree: -

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Project name : 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.
Grant ID : 646259
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : 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.
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

Source 1

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Title: npj Computational Materials
  Abbreviation : npj Comput. Mater.
Source Genre: Journal
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Publ. Info: London : Springer Nature
Pages: - Volume / Issue: 5 Sequence Number: 32 Start / End Page: - Identifier: ISSN: 2057-3960
CoNE: https://pure.mpg.de/cone/journals/resource/2057-3960