Designing topological materials with tunable nontrivial states and large Berry curvature effects

Successful realization of topological materials based on first-principles predictive theories has exemplified an unprecedented theory/design paradigm, which enables researchers to reliably predict novel quantum states in materials and their striking quantized properties. Such predictive theories largely focused on experimentally available materials, and so far, an inverse design of topological materials and associated responses have been explored only to a limited extent. We will discuss our recent theoretical efforts in designing topological materials and engineering new quantum states using a novel bottom-up materials design approach [1-3]. Specifically, we will show how passivating the high-energy surfaces of nonlayered nitrides or phosphides generates synthetic layered materials with tunable topological states and enhanced spin Berry curvature effects. We will also show how an interplay of topology, symmetry, and magnetism in designer materials realize Weyl and nodal fermions in the scaffolding of crystalline and axion insulator states. 

[1]. R. Islam, B. Ghosh, C. Autieri, S. Chowdhury, A. Bansil, A. Agarwal, B. Singh, Phys. Rev. B 104, L201112 (2021)

[2]. R. Islam, R. Verma, B. Ghosh, Z. Muhammad, A. Bansil, C. Autieri, B. Singh, Phys. Rev. B 106, 245149 (2022)

[3]. R. Islam, G. Hussain, R. Verma, M. S. Talezadehlari, Z. Muhammad, B. Singh, C. Autieri, Adv. Electron. Mater. 09, 2300156 (2023)