PARPHOM: PARallel PHOnon calculator for Moiré systems
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866912924439674880 |
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| author | Mandal, Shinjan Maity, Indrajit Krishnamurthy, H R Jain, Manish |
| author_facet | Mandal, Shinjan Maity, Indrajit Krishnamurthy, H R Jain, Manish |
| contents | The introduction of a twist between two layers of two-dimensional materials has opened up a new and exciting field of research known as twistronics. In these systems, the phonon dispersions show significant renormalization and enhanced electron-phonon interactions as a function of the twist angle. However, the large system size of the resulting moiré patterns in these systems makes phonon calculations computationally challenging. In this paper, we present PARPHOM, a powerful code package designed to address these challenges. PARPHOM enables the generation of force constants, computation of phononic band structures, and determination of density of states in twisted 2D material systems. Moreover, PARPHOM provides essential routines to investigate the finite temperature dynamics in these systems and analyze the chirality of the phonon bands. This paper serves as an introduction to PARPHOM, highlighting its capabilities and demonstrating its utility in unraveling the intricate phononic properties of twisted 2D materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_21075 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | PARPHOM: PARallel PHOnon calculator for Moiré systems Mandal, Shinjan Maity, Indrajit Krishnamurthy, H R Jain, Manish Mesoscale and Nanoscale Physics Materials Science Computational Physics The introduction of a twist between two layers of two-dimensional materials has opened up a new and exciting field of research known as twistronics. In these systems, the phonon dispersions show significant renormalization and enhanced electron-phonon interactions as a function of the twist angle. However, the large system size of the resulting moiré patterns in these systems makes phonon calculations computationally challenging. In this paper, we present PARPHOM, a powerful code package designed to address these challenges. PARPHOM enables the generation of force constants, computation of phononic band structures, and determination of density of states in twisted 2D material systems. Moreover, PARPHOM provides essential routines to investigate the finite temperature dynamics in these systems and analyze the chirality of the phonon bands. This paper serves as an introduction to PARPHOM, highlighting its capabilities and demonstrating its utility in unraveling the intricate phononic properties of twisted 2D materials. |
| title | PARPHOM: PARallel PHOnon calculator for Moiré systems |
| topic | Mesoscale and Nanoscale Physics Materials Science Computational Physics |
| url | https://arxiv.org/abs/2410.21075 |