MAX phase materials a new family of ternary layered carbide and nitride compounds are
represented by the general formula of Mn+ 1AXn, where n= 1∼ 3, M stands for early …

In this study, the mechanical stability, elastic properties, including single-crystal elastic
constants, polycrystalline elastic modulus and elastic anisotropy, Debye temperatures …

Abstract The Zr 2 AC MAX phases are a family of ternary carbides ceramics that possess
layered structures and exhibiting exceptional properties resulting from combining the most …

The primary goal of this work is to provide a DFT investigation report on the stability and
mechanical, electronic, and thermal properties of the new MAX-phase compounds M 3 GaC …

The structural, electronic, mechanical, and optical properties of lead-free new inorganic
halide perovskites of Mg 3 SbX 3 (X= I, Br, Cl, F) have been investigated in detail using DFT …

Abstract The M 2 GaB (M= Ti, Zr, Mo, Hf) MAX phase borides were investigated in the
present study. We have calculated the fracture toughness, brittleness index, acoustic …

This study explored the physical properties of MAX phase borides, M 2 GaB (M= Sc, V, Nb,
Ta), aided by the density functional theory (DFT) for the first time. The optimized lattice …

Oxide perovskite LaBO 3 was extensively examined using first principles computations with
density functional theory. Various exchange-correlation functionals were applied to …

Orthorhombic oxide perovskite compounds are very promising materials for the applications
of optoelectronics and thermal barrier coating. This work represents a numerical simulation …

Optoelectronic and thermoelectric properties of A3InAs3 (A= Sr and Eu) Zintl compounds are
investigated using FP-LAPW method with LDA, GGA and mBJ potentials for Sr3InAs3 in …