Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 15: Phase Transformations II
MM 15.5: Talk
Monday, March 18, 2024, 17:45–18:00, C 230
MT6Z6 kagome candidates with flat bands, magnetism, phonon instability, and charge density waves — •Xiaolong Feng1, Yi Jiang2, Haoyu Hu2, Dumitru Călugăru3, Maia Garcia Vergniory1,2, Claudia Felser1, Santi Blanco-Canosa2, and Bogdan Andrei Bernevig2,3,4 — 1Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany — 2Donostia International Physics Center(DIPC), Paseo Manuel de Lardizábal. 20018, San Sebastián, Spain — 3Department of Physics, Princeton University, Princeton, NJ 08544, USA — 4IKERBASQUE, Basque Foundation for Science, 48013 Bilbao, Spain
Kagome materials manifest rich physical properties due to the emergence of abundant electronic phases at different fillings. Here, we carry out a high-throughput first-principles study of the MT6Z6 kagome materials, regarding their electronic flat bands and lattice instability. The diverse MT6Z6 kagome candidates reveal the remarkable tunability of kagome flat bands from unfilled and fully filled states. Mn/Fe-166 compounds exhibit partially filled flat bands with a pronounced sharp DOS peak near the Fermi level, suggesting the presence of magnetic orderings, which split the sharp DOS peak and stabilize the phonon. When the flat bands are located away from the Fermi level, the instabilities can be classified into three types, regarding their vibration modes. Type-I instabilities involve the in-plane distortion of kagome nets, while type-II and type-III present out-of-plane distortion of trigonal M and Z atoms. Our prediction suggests a vast kagome family for the exploration of rich properties induced by the flat bands.
Keywords: flat bands; kagome; charge density waves; phonon; magnetism