Over the past decade, conventional MAX phases and MXenes have garnered significant
interest, primarily limited to carbides and/or nitrides. However, in 2019, the hexagonal …

Structural, electronic, elastic and magnetic properties of CeCu3− xMnxV4O12 (x= 0, 1, 2 and
3) system have been carried out through DFT using GGA, GGA+ U and HF potential. The …

The pressure-induced structural phase transition and metallization of FePSe 3 and MnPSe 3
are investigated from ambient pressure to 40 GPa by first-principles calculation. FePSe 3 …

This study employs first-principles (DFT) simulations to investigate the structural, electronic,
and thermodynamic properties of hexagonal M 3 AC 2 (M= Ti, V; A= Al, Si) MAX phases. The …

This study predicted four new MAX phase borides via the DFT method, with a
comprehensive and thorough approach. The stability of the predicted phases has been …

In this study, we performed the first-principles calculations to study the 211 MAX phase
carbides: Nb2AC (A= Ga, Ge, Tl, Zn, P, In, Cd, and Al). The structural characteristics are in …

In this work, the structural, mechanical, electronic and optical properties of the newly
synthesised 211 MAX phase material Sc 2 AC (A= Ga, In) are investigated by first-principles …

ABSTRACT MAX phases are a member of ternary carbide and nitride, with a layered crystal
structure and a mixed nature of chemical bonds (covalent-ionic-metallic) that promote MAX …

Based on density functional theory, and using the generalized gradient approximation with
spin–orbit coupling (SOC), we studied the electronic, magnetic, and optical properties of the …

Investigation of the Pressure Dependent Physical Properties of MAX Phase Ti2AlX (X = B, C,
and N) Compounds: A First-Principles Page 1 1 Investigation of the Pressure Dependent …