In recent days, topological semimetals have become an active branch of materials research.
The topological Weyl semimetal CaSn 3, belonging to the AuCu 3 type cubic structure, is an …

MAX phases are a large group of nanolaminated carbide and nitride materials of immense
scientific and technological interest. Materials of this class are known as metallic ceramics …

The elastic behavior and thermodynamic properties of recently synthesized (Zr 3− x Ti x) AlC
2 MAX phases are investigated for the first time using density functional theory and the quasi …

In this work we examine, via density functional theory (DFT), material properties of the
recently synthesized Lu-based MAX phase Lu 2 SnC and facilitate comparison with the Sn …

Abstract The topological Weyl semimetal MoTe 2, in the orthorhombic phase, is an important
system to study both from the point of view of fundamental physics and potential …

MAX phases have diverse physical properties and as such are an important research field
linked to numerous applications. The recent addition of boride member to the MAX family …

We have employed density functional theory calculations for determining intrinsic defect
processes and structural, elastic, and electronic properties of recently synthesized Sn …

Density functional theory based investigations of structural, elastic, electronic band structure,
and optical properties of superconducting ternary phosphides (BaM 2 P 2; M= Ni, Rh) have …

A new series of the MAX family designated as 321 phases are recently reported with Nb 3
As 2 C, V 3 As 2 C, Nb 3 P 2 C and Ta 3 P 2 C. Most of physical properties of these new MAX …

A systematic density functional theory study with two functionals–generalized gradient
approximation (GGA) and local density approximation (LDA)–is carried out to explore the …