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.
منابع مشابه
Ab initio random structure searching.
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density-functional-theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with DFT, which we call a...
متن کاملSearching for Nodes in Random Graphs
We consider the problem of searching for a node on a labeled random graph according to a greedy algorithm that selects a route to the desired node using metric information on the graph. Motivated by peer-to-peer networks two types of random graph are proposed with properties particularly amenable to this kind of algorithm. We derive equations for the probability that the search is successful an...
متن کاملLi adsorption, hydrogen storage and dissociation using monolayer MoS2: an ab initio random structure searching approach.
Utilizing ab initio random structure searching, we investigated Li adsorption on MoS2 and hydrogen molecules on Li-decorated MoS2. In contrast to graphene, Li can be adsorbed on both sides of MoS2, with even stronger binding than on the single side. We found that high coverages of Li can be attained without Li clustering, which is essential for hydrogen storage and Li ion batteries. Moreover, r...
متن کاملSurfKin: An ab initio kinetic code for modeling surface reactions
In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are ...
متن کاملON DEGREES OF END NODES AND CUT NODES IN FUZZY GRAPHS
The notion of strong arcs in a fuzzy graph was introduced byBhutani and Rosenfeld in [1] and fuzzy end nodes in the subsequent paper[2] using the concept of strong arcs. In Mordeson and Yao [7], the notion of“degrees” for concepts fuzzified from graph theory were defined and studied.In this note, we discuss degrees for fuzzy end nodes and study further someproperties of fuzzy end nodes and fuzz...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2023
ISSN: ['1879-2944', '0010-4655']
DOI: https://doi.org/10.1016/j.cpc.2022.108570