{"title":"PH-NODE: A DFPT and finite displacement supercell based python code for searching nodes in topological phononic materials","authors":"Prakash Pandey , Sudhir K. Pandey","doi":"10.1016/j.cpc.2024.109281","DOIUrl":null,"url":null,"abstract":"<div><p>Exploring the topological physics of phonons is fundamentally important for understanding various practical applications. Here, we present a density-functional perturbation theory and finite displacement supercell based Python 3 software package called PH-NODE for efficiently computing phonon nodes present in real material through a first-principles approach. The present version of the code is interfaced with the WIEN2k, Elk, and ABINIT packages. In order to benchmark the code, six different types of materials are considered, which include (i) FeSi, a well-known double-Weyl point; (ii) LiCaAs, a half-Heusler single-type-I Weyl topological phonon (TP); and (iii) ScZn, coexisting nodal-line and nodal-ring TPs; (iv) TiS, six pairs of bulk Weyl nodes; (v) CdTe, type-II Weyl phonons; (vi) CsTe, coexisting TP and quadratic contact TP. In FeSi, the node points are found at <span><math><mi>Γ</mi><mo>(</mo><mn>0</mn><mo>,</mo><mn>0</mn><mo>,</mo><mn>0</mn><mo>)</mo></math></span> and R<span><math><mo>(</mo><mn>0.5</mn><mo>,</mo><mn>0.5</mn><mo>,</mo><mn>0.5</mn><mo>)</mo></math></span> high symmetric points. Also, there are 21 energy values at which the node points are situated, corresponding to the full Brillouin zone. For LiCaAs, the previously reported literature claims that there is a node point along the W-X high symmetry direction between the highest longitudinal acoustic and the lowest transverse optical branch, while in our DFT calculations, a gap of 0.17 meV is found. Furthermore, ScZn hosts six nodal-ring TPs phonons at the boundary planes of the Brillouin zone in the vicinity of the M high-symmetric point. In addition to this, straight-line TPs are also found along the Γ-X and Γ-R high symmetric directions. Moreover, for TiS, six Weyl node points (WP1, WP2, WP3, WP4, WP5 and WP6) are found along H-K high-symmetric direction. In CdTe, it is found that Weyl points are located along the X-W high-symmetry direction. In the case of CsTe, a TP and a quadratic contact TP are found along the Γ-X direction and at the R high-symmetry point, respectively. The results obtained from the PH-NODE code are in good agreement with the experimentally and theoretically reported data for each material.</p></div><div><h3>Program summary</h3><p><em>Program title:</em> PH-NODE</p><p><em>CPC Library link to program files:</em> <span>https://doi.org/10.17632/sjydzn49nw.1</span><svg><path></path></svg></p><p><em>Licensing provisions:</em> GNU General Public License 3.0</p><p><em>Programming language:</em> Python 3</p><p><em>External routines/libraries:</em> Math, Time, NumPy, SciPy</p><p><em>Nature of problem:</em> Searching for the phonon-node points corresponding to the given number of phonon-branch using Nelder-Mead's simplex approach.</p><p><em>Solution method:</em> We present a density-functional perturbation theory and finite displacement supercell based Python 3 software package called PH-NODE for efficiently computing phonon nodes present in real material through a first-principles approach.</p></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":null,"pages":null},"PeriodicalIF":7.2000,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524002042","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
引用次数: 0
Abstract
Exploring the topological physics of phonons is fundamentally important for understanding various practical applications. Here, we present a density-functional perturbation theory and finite displacement supercell based Python 3 software package called PH-NODE for efficiently computing phonon nodes present in real material through a first-principles approach. The present version of the code is interfaced with the WIEN2k, Elk, and ABINIT packages. In order to benchmark the code, six different types of materials are considered, which include (i) FeSi, a well-known double-Weyl point; (ii) LiCaAs, a half-Heusler single-type-I Weyl topological phonon (TP); and (iii) ScZn, coexisting nodal-line and nodal-ring TPs; (iv) TiS, six pairs of bulk Weyl nodes; (v) CdTe, type-II Weyl phonons; (vi) CsTe, coexisting TP and quadratic contact TP. In FeSi, the node points are found at and R high symmetric points. Also, there are 21 energy values at which the node points are situated, corresponding to the full Brillouin zone. For LiCaAs, the previously reported literature claims that there is a node point along the W-X high symmetry direction between the highest longitudinal acoustic and the lowest transverse optical branch, while in our DFT calculations, a gap of 0.17 meV is found. Furthermore, ScZn hosts six nodal-ring TPs phonons at the boundary planes of the Brillouin zone in the vicinity of the M high-symmetric point. In addition to this, straight-line TPs are also found along the Γ-X and Γ-R high symmetric directions. Moreover, for TiS, six Weyl node points (WP1, WP2, WP3, WP4, WP5 and WP6) are found along H-K high-symmetric direction. In CdTe, it is found that Weyl points are located along the X-W high-symmetry direction. In the case of CsTe, a TP and a quadratic contact TP are found along the Γ-X direction and at the R high-symmetry point, respectively. The results obtained from the PH-NODE code are in good agreement with the experimentally and theoretically reported data for each material.
Program summary
Program title: PH-NODE
CPC Library link to program files:https://doi.org/10.17632/sjydzn49nw.1
Licensing provisions: GNU General Public License 3.0
Programming language: Python 3
External routines/libraries: Math, Time, NumPy, SciPy
Nature of problem: Searching for the phonon-node points corresponding to the given number of phonon-branch using Nelder-Mead's simplex approach.
Solution method: We present a density-functional perturbation theory and finite displacement supercell based Python 3 software package called PH-NODE for efficiently computing phonon nodes present in real material through a first-principles approach.
期刊介绍:
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.