InterPhon: Ab initio Interface Phonon Calculations within a 3D Electronic Structure Framework

Abstract

This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity alleviates the excessive computational cost in applying ab initio phonon calculations to interfaces and enables efficient extraction of interfacial phonons. InterPhon makes it possible to apply all of the phonon-based predictions that have been available for bulk systems, to interfacial systems. The first example, in which this package was applied to InAs surfaces, demonstrates a systematic structure search for unexplored surface reconstructions, navigated by the imaginary mode of surface phonons. It eventually explains the anisotropic surface vibrations of the polar crystal. The second example, involving oxygen adsorption on Cu, reveals adsorption-induced vibrational change and its contribution to energetic stability. The third example, on a Si/GaAs interface, shows distinct vibrational patterns depending on interfacial structures. It leads to a prediction regarding the structural transition of interfaces and unveils the processing conditions for spontaneous growth of GaAs nanowires on Si. High-level automation in InterPhon will be of great help in elucidating interfacial atomic dynamics and in implementing an automated computational workflow for diverse interfacial systems.

arXiv comment43 pages, 6 figures

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Phonon-phonon interactions in transition metals
• Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO2
• PyProcar: A Python library for electronic structure pre/post-processing
• A Computational Framework for Automation of Point Defect Calculations
• Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
• Coherent control of a structural phase transition in a solid-state surface system
• $\text{Spglib}$: a software library for crystal symmetry search
• Length-scales of interfacial coupling between metal-insulator phases in oxides
• Fast Free Energy Calculations for Unstable High-Temperature Phases