Accelerated Discovery of the Valley-Polarized Quantum Anomalous Hall Effect in MXenes

Barik, R K and Singh, AK (2021) Accelerated Discovery of the Valley-Polarized Quantum Anomalous Hall Effect in MXenes. In: Chemistry of Materials .

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Abstract

The topological phase preserved by spontaneous magnetization in non-centrosymmetric two-dimensional systems leads to valley-polarized quantum anomalous Hall (VP-QAH) insulators. Because of these strict criteria, the VP-QAH effect has been observed in a very few materials. We applied a high-throughput first-principles approach, wherein the magnetic and topological properties of inversion symmetry-broken 2D MXenes are screened, systematically. We find 14 MXenes having the out-of-plane ferromagnetic ground state in the presence of spin-orbit coupling. The nontrivial Berry curvature and chiral edge states confirm the VP-QAH effect in these MXenes. Furthermore, using basic elemental features, we have developed a machine-learning-based magnetic nodal line semimetal classification model and a regression model, which accurately predict both the nodal positions. Our study provides a robust platform to incorporate valley and topological physics, which would accelerate the search for promising VP-QAH materials. © 2021 American Chemical Society.

Item Type:	Journal Article
Publication:	Chemistry of Materials
Publisher:	American Chemical Society
Additional Information:	The copyright for this article belongs to American Chemical Society
Keywords:	Ground state; Landforms; Regression analysis; Spin orbit coupling; Topology; Turing machines, Anomalous hall effects; Classification models; Ferromagnetic ground state; First-principles approaches; Non-centrosymmetric; Spontaneous magnetization; Topological properties; Two-dimensional systems, Quantum Hall effect
Department/Centre:	Division of Chemical Sciences > Materials Research Centre
Date Deposited:	28 Nov 2021 09:38
Last Modified:	28 Nov 2021 09:38
URI:	http://eprints.iisc.ac.in/id/eprint/70124

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