SearcharxivSearch

arXiv subjects

Denzel Ayala

Publications and source records attributed to Denzel Ayala.

2 recordsLinked to original sources

Many-body description of two-dimensional van der Waals ferroelectric $\alpha-$In$_2$Se$_3$

Two-dimensional (2D) van der Waals ferroelectrics are recognized for enabling many applications, from memory and logic to neuromorphic computing, as well as transforming other materials to control electronic phase transitions and topological states. While these materials are typically weakly correlated and expected to have their ground-state properties well described with the commonly used density functional theory, by focusing on bilayers and trilayers of In$_2$Se$_3$ we show that this approach may not be reliable. The underlying electronic structure strongly depends on the polarization structure of the multilayer system and is surprisingly challenging to accurately calculate, requiring a high-fidelity many-body theory of the quasiparticle self-consistent \textit{GW} approximation. We develop this underlying description by extending the capabilities of Green function implementation within the open-source Questaal package. We show that even a sophisticated hybrid functional approach may fail to predict a nonvanishing gap in a bilayer In$_2$Se$_3$ and yields charge density, polarization, and band offsets that strongly deviate from the many-body picture. We discuss the implications of these computational advances for future opportunities in 2D ferroelectrics.

cond-mat.mtrl-sci

Unconventional Spintronics from Chiral Perovskites

Spintronic devices typically employ heterostructures with ferromagnets which break time-reversal symmetry and have non-vanishing magnetization. With the growing class of materials that support spin-polarized carriers, current, and excitations,it is possible to envision emerging spintronic applications that are not limited to magnetoresistance. Here we focus on chiral perovskites with no net magnetization where the space-inversion and mirror symmetries are broken to induce chiral structure. The known importance of these perovskites is further expanded by the demonstration of the chiral-induced spin selectivity (CISS). However, the generation of the spin-polarized carriers across the interface with these chiral perovskites remains to be fully understood. Our first-principles studies for two-dimensional PbBr$_4$-based chiral perovskites provide their electronic structure and an orbital-based symmetry analysis, which allows us to establish an effective Hamiltonian to elucidate the underlying origin of their chirality. We also use this analysis for the Edelstein effect, responsible for electrical generation of the nonequilibrium spin polarization in many materials, which in chiral perovskites could be a mechanism contributing to CISS. Furthermore, by examining optical properties of chiral perovskites and the opportunity to use them to realize tunable altermagnets, another class of zero-magnetization spintronic materials, we put forth a versatile materials platform for unconventional spintronics.

cond-mat.mtrl-sci