QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO

Abstract

We present an open-source program QERaman that computes first-order resonance Raman spectroscopy of materials using the output data from Quantum ESPRESSO. Complex values of Raman tensors are calculated based on the quantum description of the Raman scattering from calculations of electron-photon and electron-phonon matrix elements, which are obtained by using the modified Quantum ESPRESSO. Our program also calculates the resonant Raman spectra as a function of incident laser energy for linearly- or circularly-polarized light. Hands-on tutorials for graphene and MoS${}_2$ are given to show how to run QERaman. All codes, examples, and scripts are available on the GitHub repository.

10 pages, 6 figures, 2 tables

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Anomalous Lattice Vibrations of Single and Few-Layer MoS2
• Helicity resolved Raman scattering of MoS2, MoSe2, WS2 and WSe2 atomic layers

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• Anisotropic electron-phonon coupling and chiral phonons in van der Waals room temperature ferromagnet Fe${}_5$GeTe${}_2$
• QR${}^2$-code: An open-source program for double resonance Raman spectra