Data Set associated with the publication 'Signatures of Chiral Phonons in MnPS3 from first principles'

2025/09/15 by Banhi Chatterjee, Peter Kratzer, Chatterjee, Banhi +1
Chemistry · Engineering · #Advanced NMR Techniques and Applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other) #Particle Accelerators and Free-Electron Lasers #Superconducting Materials and Applications

paper · pdf · doi:10.48550/arxiv.2509.11879

openalex publication_date 2025/09/15 · openalex created_date 2025/10/12 · openalex updated_date 2026/07/28

Abstract

DFT_mnps3.tar.gz contains the data used for DFT calculations using Quantum Espresso e.g. structure, pseudo-potential and the band.yaml file storing the phonon calculation results with PHONOPY . DFT_Umnps3.tar.gz contains the same using DFT+U band_dos_dft_Usoc_MnPS3.tar.gz contains the density of states and band data plotted in Fig. 2

Citations

• Anomalous phonon magnetic moments
• The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling
• Advanced capabilities for materials modelling with Q uantum ESPRESSO
• First principles phonon calculations in materials science
• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
• Special points for Brillouin-zone integrations

Related

• Chiral phonons in a square lattice
• Chiral Phonons in 2D Halide Perovskites
• Comprehensive Study of Phonon Chirality under Symmetry Constraints
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