Phonon Unfolding: A program for unfolding phonon dispersions of materials

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• 作者：Fawei Zheng ; ^{zheng_fawei@iapcm.ac.cn} ; Ping Zhang ^{zhang_ping@iapcm.ac.cn}
• 关键词：Phonon dispersion unfolding ; Translational symmetry ; Neutron scattering
• 刊名：Computer Physics Communications
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：210
• 期：Complete
• 页码：139-144
• 全文大小：1549 K
• 卷排序：210

文摘

We present Phonon Unfolding, a Fortran90 program for unfolding phonon dispersions. It unfolds phonon dispersions by using a generalized projection algorithm, which can be used to any kind of atomic systems in principle. Thus our present program provides a very useful tool for the phonon dispersion and vibration mode analysis of surface reconstructions, atomic point defects, alloys and glasses.Program summaryProgram title:Phonon UnfoldingCatalogue identifier: AFBI_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFBI_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: GNU GPL v3No. of lines in distributed program, including test data, etc.: 211922No. of bytes in distributed program, including test data, etc.: 3138246Distribution format: tar.gzProgramming language: Fortran 90.Computer: Any computer architecture.Operating system: Linux, Windows, Mac.RAM: System dependent, about 10 MBClassification: 7.1, 7.4, 7.8.External routines: LAPACK, BLASNature of problem:The Brillouin zone of a supercell is smaller than that of a primary cell. It makes the supercell phonons more crowded. The crowded phonon dispersions are outright difficult, if not impossible, to be compared with experimental results directly. Besides, the intra-supercell translation symmetries are hidden in the supercell phonon dispersion calculations. In order to compare with experiments and catch the hidden symmetries, we have to unfold the supercell phonon dispersions into the corresponding primary-cell Brillouin zone.Solution method:The phonon polarization vectors are projected to a group of plane waves. The unfolding weight is calculated from these plane wave components.Unusual features:Applicable to general systems without considering which kind of translational symmetry breaking. Simple and user-friendly input system. Great efficiency and high unfolding speed.Running time:System dependent, from a few seconds to one hour.