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Ab initio Maxwell-Bloch approach for x-ray excitations in two-dimensional materials

Joris Sturm1, Ivan Maliyov2, Dominik Christiansen1, Malte Selig1, Marco Bernardi2, and Andreas Knorr1

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Phys. Rev. B 112, 085307 – Published 26 August, 2025

DOI: https://doi.org/10.1103/m8gf-z5fm

Abstract

The combination of Maxwell and Bloch equations is an ideal framework to describe ultrafast time-resolved x-ray experiments on an attosecond timescale in crystals. However, broadband experiments such as x-ray absorption near-edge spectroscopy or resonant inelastic x-ray scattering require detailed knowledge of the electronic structure and transition matrix elements. Here, we show how to fill this gap by combining the Maxwell-Bloch formalism with first-principles calculations treating explicitly the core states. The resulting x-ray absorption spectrum recovers key spectral signatures which were missing in previous work relying on a semiempirical tight-binding approach.

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Outline

Information

Phys. Rev. B 112, 085307– Published 26 August, 2025
  • Received 17 April 2025
  • Accepted 7 August 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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