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Basis-independent spectral methods for non-linear optical response in arbitrary tight-binding models.

S M João1, J M Viana Parente Lopes1

  • 1Centro de Física das Universidades do Minho e Porto and Departamento de Física e Astronomia, Faculdade de Ciências, Universidade do Porto, 4169-007 Porto, Portugal.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|November 22, 2019
PubMed
Summary

We developed a new method to calculate the non-linear optical response of materials using computational modeling. This approach efficiently handles complex systems, offering insights into their optical properties.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Physics

Background:

  • Calculating the non-linear optical response of materials is crucial for understanding their interaction with light.
  • Existing methods often rely on specific system symmetries or basis sets, limiting their applicability.
  • Tight-binding models are widely used to describe electronic properties of materials.

Purpose of the Study:

  • To develop a versatile and efficient method for calculating the non-linear optical response.
  • To apply the method to non-interacting tight-binding models, including those lacking translational invariance.
  • To demonstrate the method's capability using gapped graphene with defects.

Main Methods:

  • A basis-independent perturbative approach was developed.
  • The non-equilibrium Keldysh formalism was employed.
  • Efficient numerical implementation using the kernel polynomial method was utilized.

Main Results:

  • The method successfully calculates the non-linear optical response for arbitrary non-interacting tight-binding models.
  • It is applicable to systems without translational invariance.
  • Proof-of-concept results for the second-order optical conductivity of gapped graphene with vacancies and disorder were obtained.

Conclusions:

  • The developed method provides a powerful and flexible tool for investigating material optical properties.
  • It overcomes limitations of previous approaches by being basis-independent and applicable to disordered systems.
  • This work paves the way for more accurate predictions of non-linear optical phenomena in complex materials.