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  High-harmonic generation from spin-polarised defects in solids

Mrudul, M. S., Tancogne-Dejean, N., Rubio, A., & Dixit, G. (2020). High-harmonic generation from spin-polarised defects in solids. npj Computational Materials, 6(1): 10. doi:10.1038/s41524-020-0275-z.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0005-50BA-F Version Permalink: https://hdl.handle.net/21.11116/0000-0005-B760-0
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 Creators:
Mrudul, M. S.1, Author
Tancogne-Dejean, N.2, Author           
Rubio, A.2, 3, Author           
Dixit, G.1, Author
Affiliations:
1Department of Physics, Indian Institute of Technology Bombay, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Nano-Bio Spectroscopy Group and ETSF, Departamento de Fisica de Materiales, Universidad del Paìs Vasco UPV/EHU , ou_persistent22              

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 Abstract: The generation of high-order harmonics in gases enabled to probe the attosecond electron dynamics in atoms and molecules with unprecedented resolution. Extending these techniques to solids, which were originally developed for atomic and molecular gases, requires a fundamental understanding of the physics that has been partially addressed theoretically. Here, we employ time-dependent density-functional theory to investigate how the electron dynamics resulting in high-harmonic emission in monolayer hexagonal boron nitride is affected by the presence of vacancies. We show how these realistic spin-polarised defects modify the harmonic emission and demonstrate that important differences exist between harmonics from a pristine solid and a defected solid. In particular, we found that the different spin channels are affected differently by the presence of the spin-polarised point defect. Moreover, the localisation of the wavefunction, the geometry of the defect, and the electron–electron interaction are all crucial ingredients to describe high-harmonic generation in defected solids.

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Language(s): eng - English
 Dates: 2019-07-132020-01-032020-01-31
 Publication Status: Published online
 Pages: -
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 Rev. Type: Peer
 Identifiers: arXiv: 1906.10224
DOI: 10.1038/s41524-020-0275-z
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Project name : This work was supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence (AIM), Grupos Consolidados (IT1249-19), SFB925, the Flatiron Institute (a division of the Simons Foundation), and Ramanujan fellowship (SB/S2/ RJN-152/2015).
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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: 6 (1) Sequence Number: 10 Start / End Page: - Identifier: ISSN: 2057-3960
CoNE: https://pure.mpg.de/cone/journals/resource/2057-3960