PY-Nodes: An ab-initio python code for searching nodes in a material using Nelder-Mead's simplex approach

نویسندگان

چکیده

With the discovery of topological semimetals, it has been found that band touching points near Fermi level are great importance. They give rise to many exciting phenomena in these materials. Moreover, points, commonly known as nodes, related several properties semimetals. Thus, proper estimation their coordinates is extremely needed for better understanding We have designed a Python 3 based code named PY-Nodes efficiently finding nodes present given material using first-principle approach. The version interfaced with WIEN2k package. For benchmarking code, tested on some famous materials which possess characteristic nodes. These include - TaAs, well-known Weyl semimetal, Na$_3$Bi, categorized Dirac CaAgAs, classified nodal-line semimetal and YAuPb, claimed be non-trivial semimetal. In case 24 obtained from our calculations. On computing chiralities, 12 pairs having equal opposite chirality obtained. Furthermore, pair either side $\Gamma$-point $\boldsymbol{k_3}$ direction. $k_z$=0 plane. when plotted $k_x$-$k_y$ plane, form closed loop generally referred nodal-line. Finally, large number vicinity $\Gamma$-point. results good match previous works carried out by different research groups. This assures reliability efficiency estimating material.

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ژورنال

عنوان ژورنال: Computer Physics Communications

سال: 2023

ISSN: ['1879-2944', '0010-4655']

DOI: https://doi.org/10.1016/j.cpc.2022.108570