Development of ab initio characterization tool for Weyl semimetals and thermodynamic stability of kagome Weyl semimetals.

Topological materials have discovered ultrahigh magnetoresistance, chiral anomalies, the inherent anomalous Hall effect, and unique Fermi arc surface states. Topological materials now include insulators, metals, and semimetals. Weyl semimetals (WSM) are topological materials that show linear dispersion with crossings in their band structure which creates the pair of Weyl nodes of opposite chirality. WSMs have topological Fermi arc surface states connecting opposing chirality Weyl nodes. Spin-orbit coupling can result in the band opening in Dirac nodal rings, and creating the pair of Weyl nodes either by breaking the time-reversal or spatial inversion symmetry (but not both) 1-3. The chirality of a Weyl node is set by the Berry flux through a closed surface in reciprocal space around it. The purpose of this thesis was to characterize and investigate the thermodynamic stability of WSM. To accomplish these goals, quantum mechanical modeling at the level of density functional theory (DFT) was used. WloopPHI, a Python module, integrates the characterization of WSMs into WIEN2k, a full-potential all-electron density functional theory package. It calculates the chirality of the Weyl node (monopole charge) with an enhanced Wilson loop method and Berry phase approach. First, TaAs, a well-characterized Weyl semimetal, validates the code theoretically. We then used the approach to characterize the newly discovered WSM YRh6Ge4, and we found a set of Weyl points into it. Further, we study the stability of the kagome-based materials A3Sn2S2, where A is Co, Rh, or Ru, in the context of the ternary phase diagrams and competing binary compounds using DFT. We demonstrated that Co3Sn2S2 and Rh3Sn2S2 are stable compounds by examining the convex hull and ternary phase diagrams. It is feasible to synthesize Co3Sn2S2 by a chemical reaction between SnS, CoSn and Co9S8. Moreover, Rh3Sn2S2 can be produced by SnS, RhSn and Rh3S4. On the other hand, we found that Ru3Sn2S2 is a thermodynamically unstable material with respect to RuS2, Ru3S7 and Ru. Our work provides some insights for confirming materials using the DFT approach. 1. S. M. Young et al. Dirac Semimetal in Three Dimensions. Physical Review Letters108(14) (2012), 140405. 2. J. Liu and D. Vanderbilt. Weyl semimetals from noncentrosymmetric topological insulators. Physical Review B 90(15) (2014), 155316. 3. H. Weng et al. Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides. Physical Review X 5(1) (2015), 011029.

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