Lattice instabilities and electronic correlations in laminated Cr based MBenes and MXenes

Transition metal carbides, nitrides and borides in the MAX and MAB phases are well-studied layered ceramic materials. Recently, their 2D layered structures (MXenes and MBenes) have attracted attention due to their possible applications in spintronics, quantum computing, and optoelectronics. In this talk, we will present a comparative first-principles (Density Functional Theory and Dynamical Mean Field Theory) study of the crystal and electronic structures of layered Cr-based MBene and MXene compunds. We will discuss how electronic correlation strength evolves with thickness and surface functionalization, as well as the possible crystal structural transitions.