Exploring MAX and MAB phases using first-principles methods

Ternary transition metal carbides and nitrides with the so-called MAX structures have received much attention due to their various electronic properties, and continue to be intensely studied. Many members of this family were shown to be functionalized to form 2D materials called MXenes. These 2D materials are promising for a variety of applications such as spintronics and energy storage. Similar to the MAX phases, ternary borides --the MAB phases-- are also found to exist with B substituting the X element. While the crystal and electronic structures of the MAB materials are similar to those of MAX phases, there have been relatively fewer theoretical studies of their electronic structures. In this talk, we present a comparative study of the paramagnetic phases of Cr₂AlC and Cr₂AlB₂ with their derived MXene and MBene structures using, Density functional theory, Dynamical Mean Field Theory, and Wannier function analysis.