Phonnier: Wannier and Long-Range Interactions for Phonons

ORAL

Abstract

In this work, we present Phonnier: a code that simulates phonon systems using a tight-binding model within the Wannier functions formalism.

We address the challenge of long-range interactions in phonon simulations and showcase calculations for different systems where LO-TO splitting may play a significant role in their band structure, propperties and surface states.

*M.G.V received financial support from the Canada Excellence Research Chairs Program for Topological Quantum Matter. M.G.V and F.B. thank support to the Spanish Ministerio de Ciencia e Innovacion grant PID2022-142008NB-I00 and the Ministry for Digital Transformation and of Civil Service of the Spanish Government through the QUANTUM ENIA project call - Quantum Spain project, and by the European Union through the Recovery, Transformation and Resilience Plan - NextGenerationEU within the framework of the Digital Spain 2026 Agenda. This project was partially supported by the European Research Council (ERC) under the European Union's Horizon 2020 Research and Innovation Programme (Grant Agreement No. 101020833). I.E. acknowledges funding from the Spanish Ministry of Science and Innovation (Grant No. PID2022-142861NA-I00) and the Department of Education, Universities and Research of the Basque Government and the University of the Basque Country (Grant No. IT1527-22).

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Publication: In preparation

Presenters

  • Francesc Ballester

    • DIPC & UPV/EHU

Authors

  • Francesc Ballester

    • DIPC & UPV/EHU

  • Ion Errea

    • University of the Basque Country UPV/EHU

  • Maia G Garcia Vergniory

    • Donostia International Physics Center
    • Université de Sherbrooke
    • Max Planck Inst