The (High Quality) topological materials in the world

02:00 PM - 03:30 PM 
Dr. Maia Garcia Vergniory 
Donostia International Physics Center, Spain 
main topic
Materials: general
Chemistry: general
Prof. Dr. C. Felser, Prof. J. Grin, Prof. Dr. A.P Mackenzie, Prof. Dr. L.H. Tjeng 

The (High Quality) Topological Materials In The World
M. G. Vergniory

Donostia International Physics Center, P. Manuel de Lardizabal 4, 20018 Donostia-San Sebastián,
Spain IKERBASQUE, Basque Foundation for Science, Maria Diaz de Haro 3, 48013 Bilbao, Spain

Topological Quantum Chemistry (TQC) links the chemical and symmetry structure of a given material with its topological properties. This field tabulates the data of the 10398 real-space atomic limits of materials, and solves the compatibility relations of electronic bands in momentum space. A material that is not an atomic limit or whose bands do not satisfy the compatibility relations, is a topological insulator/semimetal. We use TQC to find the topological stoichiometric non-magnetic, ``high-quality'' materials in the world. We develop several code additions to VASP which can compute all characters of all symmetries at all high-symmetry points in the Brillouin Zone (BZ). Using TQC we then develop codes to check which materials in ICSD are topological. Out of
26938 stoichiometric materials in our filtered ICSD database, we find around 10000 topological materials. For the majority of the ``high-quality'' topological materials, we compute: the topological class (equivalence classes of TQC elementary band representations - equivalent to the topological index), the symmetry(ies) that protects the topological class, the representations at high symmetry points and the direct gap (for insulators), and the topological
index. For topological semimetals we then compute whether the system becomes a topological insulator (whose index/class we compute) upon breaking symmetries - useful for experiments. Remarkably, our exhaustive results show that a large proportion of all materials in nature are topological. We confirm the topology of several new materials by Wilson loop calculations. I will also explain an open-source code and end-user button on the Bilbao Crystallographic Server (BCS)
which checks the topology of any material.

[1] B. Bradlyn, L. Elcoro, J. Cano, M.G. Vergniory, Z. Wang, C. Felser, M.I. Aroyo, B.A. Bernevig,
“Topological quantum chemistry”, Nature 547 (7663), 298-305 (2017).
[2] MG Vergniory, L Elcoro, Zhijun Wang, Jennifer Cano, C Felser, MI Aroyo, B Andrei Bernevig,
Barry Bradlyn, “Graph theory data for topological quantum chemistry”, Phys. Rev. E 96, 023310

[3] Barry Bradlyn, L Elcoro, MG Vergniory, Jennifer Cano, Zhijun Wang, C Felser, MI Aroyo, B Andrei
Bernevig, “Band connectivity for topological quantum chemistry: Band structures as a graph theory
problem”, Physical Review B 97 (3), 035138 (2017)

[4] Jennifer Cano, Barry Bradlyn, Zhijun Wang, L Elcoro, MG Vergniory, C Felser, MI Aroyo, B Andrei
Bernevig, “Building blocks of topological quantum chemistry: Elementary band representations”,
Physical Review B 97 (3), 035139 (2017)

[5] M.G. Vergniory, L. Elcoro, C. Felser, B.A. Bernevig y Z. Wang , “The (High Quality) Topological
Materials In The World “


Last update: 22.10.2018 00:05.


Max-Planck-Institut für Chemische Physik fester Stoffe (Seminarraum 1+2, Nöthnitzer Straße 40, 01187 Dresden) 
Nöthnitzer Straße 40
01187 Dresden
Max-Planck-Institut für Chemische Physik fester Stoffe 


Max-Planck-Institut für Chemische Physik fester Stoffe (MPI-CPfS)
Nöthnitzer Straße 40
01187 Dresden
Max-Planck-Institut für Chemische Physik fester Stoffe (MPI-CPfS) 
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