Dominik Gresch


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Gresch

First Name

Dominik

ORCID

0000-0002-0150-0424

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2015 - 2019132020 - 20222
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Publications 1 - 10 of 15
  • Wannier90 as a community code: New features and applications
    Item type: Journal Article
    Pizzi, Giovanni; Vitale, Valerio; Arita, Ryotaro; et al. (2020)
    Journal of Physics: Condensed Matter
    Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.
  • Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
    Item type: Working Paper
    Gresch, Dominik; Autès, Gabriel; Yazyev, Oleg V.; et al. (2016)
    arXiv
  • Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
    Item type: Journal Article
    Gresch, Dominik; Wu, QuanSheng; Winkler, Georg W.; et al. (2018)
    Physical Review Materials
  • MoTe2: A Type-II Weyl Topological Metal
    Item type: Journal Article
    Wang, Zhijun; Gresch, Dominik; Soluyanov, Alexey A.; et al. (2016)
    Physical Review Letters
  • Optimizing spin-orbit splittings in InSb Majorana nanowires
    Item type: Working Paper
    Soluyanov, Alexey A.; Gresch, Dominik; Lutchyn, Roman M.; et al. (2015)
    arXiv
  • Type-II Weyl semimetals
    Item type: Journal Article
    Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun; et al. (2015)
    Nature
  • Hidden Weyl Points in Centrosymmetric Paramagnetic Metals
    Item type: Working Paper
    Gresch, Dominik; Wu, QuanSheng; Winkler, Georg W.; et al. (2016)
    arXiv
  • Identifying Topological Semimetals
    Item type: Doctoral Thesis
    Gresch, Dominik (2018)
    Geometric properties of electron states in crystalline solids lead to a topological classification of materials. A remarkable consequence of this topological viewpoint is that it reveals a deep link between the bulk properties of a material and electronic states which form on its surface. This leads to unique transport properties, the most well-known example being the integer quantum Hall effect. In topological semimetals, the bulk features of interest are nodes in the band structure, where occupied and unoccupied states are not separated by an energy gap. This leads to interesting low-energy excitations, some of which are the condensed matter equivalent of fundamental particles. The Weyl Fermion for example is realized in topological semimetals, which is theoretically postulated but eludes experimental verification in high-energy physics. Crystals however do not have a continuous translational symmetry, and thus do not need to fulfill the so-called Lorentz invariance present in high-energy physics. This allows for Fermions to exist in materials which do not have a fundamental counterpart. The main topic of this thesis is the study and identification of topological semimetals. We propose a mechanism for Weyl Fermions to form under the influence of an external magnetic field. This effect could help explain the anisotropic negative magnetoresistance in transition metal dipnictides. We also study several novel topological material candidates, hosting a plethora of Weyl Fermions and topological nodal lines. In addition to studying specific material examples, we also present several tools and algorithms which enhance the process of identifying topological materials. First, we present an algorithm for evaluating the phase diagram of a system with discrete phases. This is useful in identifying topological phases, but also applicable to other fields of computational physics. Furthermore, we develop tools that simplify the creation of k·p and tight-binding models to study crystalline systems. A particular focus lies on the construction of models which preserve the crystal symmetries, since these play a crucial role in determining the topology of a material. And finally, we develop an algorithm that reliably finds and classifies topological nodal features.
  • Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy
    Item type: Journal Article
    Yang, Shuyang; Schröter, Niels B.M.; Strocov, Vladimir N.; et al. (2022)
    Advanced Quantum Technologies
    The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). Large-scale first principles simulations are enabled by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a "bulk unfolding" scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.
  • Robust Type-II Weyl Semimetal Phase in Transition Metal Diphosphides X P2 (X=Mo, W)
    Item type: Journal Article
    Autès, Gabriel; Gresch, Dominik; Troyer, Matthias; et al. (2016)
    Physical Review Letters
Publications 1 - 10 of 15