Solution method: Although the main obstacles are unavoidable, distinct interfacial phonons are confined to the vicinity of the interface. The problems are intrinsically inevitable within a three-dimensional (3D) DFT framework representing interfacial systems by supercells. However, there has been a limitation in applying ab initio phonon calculations to interfaces due to the excessive computational cost, introduced by their large number of atoms and broken symmetry.
In particular, interfacial phonons play the key roles to unveil the largely unexplored atomic dynamics within the localized region, and this information is essential to make a prediction regarding the dependence of interface structures on process conditions.
Nature of problem: The interface possesses diverse atomic structures and lattice vibrations, which are distinct from the bulk.
#Automize as2 pdf#
Supplementary material: a PDF file descrbing details of phonon formalism using FDM, validation of symmetry functionality, InterPhon package architecture, method to define the interfacial region and convergence test, and calculation details for all of the results in this work. 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. It leads to a prediction regarding the structural transition of interfaces and unveils the processing conditions for spontaneous growth of GaAs nanowires on Si. The third example, on a Si/GaAs interface, shows distinct vibrational patterns depending on interfacial structures. The second example, involving oxygen adsorption on Cu, reveals adsorption-induced vibrational change and its contribution to energetic stability. It eventually explains the anisotropic surface vibrations of the polar crystal. 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. InterPhon makes it possible to apply all of the phonon-based predictions that have been available for bulk systems, to interfacial systems. 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. The program is written in Java and therefore Multi-platform compatible.This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Number of command-line utilities are available to remotely and programmatically control tasks and the scheduler. Dynamic variables allow for advanced automation solutions. Schedules can be synchronized to allow or prevent overlapping schedules.
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