Strategies capable of inducing multifunctionality in materials in a controllable manner are
highly desirable. In this work, we have brought multifunctionality to a two-dimensional (2D) …

Coded within Wien2K, we carry out DFT-based calculations for investigations of the
structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X= Co, Ir) fluoro …

We conducted a thorough investigation of Cs 2 XCuF 6 (X= Sc, Y) using a first-principles
approach, exploring a wide range of material properties. We began by confirming the …

We use WIEN2K to conduct density functional theory computations to explore the structural,
thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF3 (Q …

A density functional theory (DFT) employing generalized gradient approximation (GGA) and
modified Becke Johnson (TB-mBJ) potential have been used to study the electronic …

The correct band gaps of semiconductors are highly desirable for their effective use in
optoelectronic and other photonic devices. However, the experimental and theoretical …

The electronic, optical and elastic properties of BeX were performed within full potential
liberalized augmented plane wave method based on density functional theory (DFT) …

The electronic and magnetic properties of Heusler compounds X 2 YZ and XYZ (X= Co, Ni,
Pt, Fe; Y= Mn, Cr, Vi; Z= Al, Sb, Ga) are investigated by using the density functional theory …

The ground state structural, electronic and optical properties of B 1-X In XP (X= 0.0, 0.25,
0.5, 0.75, 1.0) phases have been scrutinized with zinc-blend structure. The full potential …

We report on the performance of density functional theory (DFT) with the Tran–Blaha
modified Becke–Johnson exchange potential and the random phase approximation …