IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures
نویسندگان
چکیده
We present IrRep – a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and irreducible representations under which they transform. As input it receives bandstructures computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso, or Abinit, well any other has an interface to Wannier90. Our is applicable materials 230 space groups double preserving time-reversal without spin-orbit coupling included, for primitive conventional unit cells. This makes powerful tool systematically analyze connectivity topological classification bands, detect insulators non-trivial topology, following Topological Chemistry formalism: can generate files needed calculate (physical) elementary band symmetry-based indicators using routine Bilbao Crystallographic Server. It also particularly suitable interfaces plane-waves based codes, due its flexible structure. Program Title: CPC Library link program files:: https://doi.org/10.17632/yznd2ky9r6.1 Developer's repository link: https://github.com/stepan-tsirkin/irrep Licensing provisions: GPLv3 Programming language: Nature problem: Symmetry properties structures are tightly related their features. relation set mathematically by formalisms [1,2] topology [3], but application requires knowledge bands. Therefore, ab initio bands essential systematic theoretical search materials. Solution method: reads wave functions from generated Espresso (also written Wannier90), determines group operations via spglib library, evaluates selected applies Group determine representations. Barry Bradlyn, L. Elcoro, Jennifer Cano, M. G. Vergniory, Zhijun Wang, C. Felser, I. Aroyo, B. Andrei Bernevig, 547, 298-305 (2017). N. Regnault, A. Z. 566, A complete catalogue high-quality materials, 480-485 (2019). Hoi Chun Po, Ashvin Vishwanath, Haruki Watanabe, Nat. Commun. 8, 50
منابع مشابه
Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides
André Schleife and Friedhelm Bechstedt Journal of Materials Research / Volume 27 / Issue 17 / 2012, pp 2180 2189 DOI: 10.1557/jmr.2012.147 Link to this article: http://journals.cambridge.org/abstract_S0884291412001471 How to cite this article: André Schleife and Friedhelm Bechstedt (2012). Ab initio description of quasiparticle band structures and optical near edge absorption of transparent ...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2022
ISSN: ['1879-2944', '0010-4655']
DOI: https://doi.org/10.1016/j.cpc.2021.108226