Abstract: In this talk we discuss first principles theoretical and computational techniques to investigate the properties of materials that are promising for ultra-high density optical memories and for neuromorphic platforms. Specifically, we present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first-principles electronic structure calculations and a nonrelativistic quantum electrodynamics description of photons in the weak-coupling regime [1].
We apply our approach to investigate how to enable long-lived excitations in oxide emitters, that are useful to design optical memories in semiconductor and insulators. We then present results of first principles simulations of metal–insulator transitions occurring in transition metal oxides [2] that can be used to realize energy-efficient resistive switching devices, which in turn can be utilized as basic components of neuromorphic architectures.
[1] Swarnabha Chattaraj, Supratik Guha, and Giulia Galli, Phys. Rev. Research 6, 033170 (2024).
[2] Shenli Zhang and Giulia Galli, Chem. Mater. 36, 2096–2105 (2024) & npj, Comp. Mat., 6, 170 (2020). S. Zhang, I. Chiu, M. Lee, B. Gunn, M. Feng, T. Park, Pl Shafer, A. N’Diaye, F. Rodolakis, S. Ramanathan, A. Frano, I. Schuller, Y. Takamura and G. Galli, Chem. Mater. 34, 5, 2076 (2022); Shenli Zhang, Hien Vo and Giulia Galli, Chem. Mater. 33, 9, 3187–3195 (2021).