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Journal Article

High-harmonic generation from spin-polarised defects in solids

MPS-Authors
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Tancogne-Dejean,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF, Departamento de Fisica de Materiales, Universidad del Paìs Vasco UPV/EHU ;

External Resource
Fulltext (public)

s41524-020-0275-z.pdf
(Publisher version), 4MB

Supplementary Material (public)

41524_2020_275_MOESM1_ESM.pdf
(Supplementary material), 801KB

Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0005-50BA-F
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.