WloopPHI: A tool for ab initio characterization of Weyl semimetals
arXiv:2008.08124 · doi:10.1016/j.cpc.2021.108147
Abstract
WloopPHI is a Python code that expands the features of WIEN2k, a full-potential all-electron density functional theory package, by the characterization of Weyl semimetals. It enables the calculation of the chirality (or "monopole charge") associated with Weyl nodes and nodal lines. The theoretical methodology for the calculation of the chirality is based on an extended Wilson loop method and a Berry phase approach. We validate the code using TaAs, which is a well-characterized Weyl semimetal, both theoretically and experimentally. Afterwards, we applied the method to the characterization of YRhGe and found two sets of Weyl points (ca. 0.2 eV below the Fermi energy) together with a topological nodal line (protected by mirror symmetry) crossing the Fermi energy and mapped their chiralities.
arXiv comment31 pages, 9 figures
References in corpus (39)
- Topological Insulators
- Topological insulators and superconductors
- Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
- Weyl and Dirac Semimetals in Three Dimensional Solids
- Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
- Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
- WannierTools: An open-source software package for novel topological materials
- Type-II Weyl Semimetals
- Topological Materials: Weyl Semimetals
- Dirac semimetal in three dimensions
- Colloquium: Topological Band Theory
- Observation of the chiral anomaly induced negative magneto-resistance in 3D Weyl semi-metal TaAs
- Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal CdAs
- Chern semi-metal and Quantized Anomalous Hall Effect in HgCr2Se4
- Chiral Anomaly and Classical Negative Magnetoresistance of Weyl Metals
- Giant anomalous Hall effect in a ferromagnetic Kagome-lattice semimetal
- Topological nodal line semimetals with and without spin-orbital coupling
- Large anomalous Hall effect driven by non-vanishing Berry curvature in non-collinear antiferromagnetic Mn3Ge
- An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection
- Signatures of the Adler-Bell-Jackiw chiral anomaly in a Weyl Fermion semimetal
- Multi-Weyl Topological Semimetals Stabilized by Point Group Symmetry
- Large intrinsic anomalous Hall effect in half-metallic ferromagnet Co3Sn2S2 with magnetic Weyl fermions
- Prediction of the Weyl semimetal in the orthorhombic MoTe2
- Computing topological invariants without inversion symmetry
- Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
- Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
- Discovery of Weyl fermion semimetals and topological Fermi arc states
- Topological Semimetals Predicted from First-principles Calculations
- Experimental Observation of Three-Component 'New Fermions' in Topological Semimetal MoP
- Topological Semimetals with Triply Degenerate Nodal Points in θ-phase Tantalum Nitride
- Weyl semimetals from noncentrosymmetric topological insulators
- Wannier Center Sheets in Topological Insulators
- Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal
- Two-dimensional Weyl nodal line semimetal in high Curie temperature d0 ferromagnet K2N monolayer
- Ultrafast THz Field Control of Electronic and Structural Interactions in Vanadium Dioxide
- Triply degenerate nodal points in RERhGe (RE=Y, La, Lu)
- Topological Insulator to Dirac Semimetal Transition Driven by Sign Change of Spin-Orbit Coupling in Thallium Nitride
- WloopPHI: A tool for ab initio characterization of Weyl semimetals
- Transport evidence of triply degenerate nodal semimetal YRh6Ge4