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

Lanthanide (Ln) group elements have been attracting considerable attention owing to the
distinct optical properties. The crystal‐field surroundings of Ln ions in the host materials can …

Known with the name of the Slater-Janak transition-state model, Janak's theorem allows a
calculation of charge transition levels by analyzing the Kohn-Sham eigenvalues of the …

Magnetic and luminescent bifunctional divalent europium nanocrystals (Eu2+ NCs) are a
promising class of novel advanced materials that have various applications in magneto …

The structural, electronic and optical properties of the cubic RbMF 3 perovskites (M= Be, Mg,
Ca, Sr, Ba) have been investigated using the full-potential linearized augmented plane wave …

The discovery of Heusler alloys has revolutionized the research field of intermetallics due to
the ease with which one can derive potential candidates for multifunctional applications …

Abstract The chiral sillenite Bi25FeO40 exhibits versatile properties including electro‐optics,
magneto‐optics, optical rotation, and photorefraction, showing great potential in multi …

In this paper, GdFeO 3 thin films with high orientation and heavily Ce 3+ doping were
deposited by radio frequency magnetron sputtering with a matching substrate. The effects of …

We use first-principles full-potential method to study the structural and electronic properties
of the ferromagnetic (FM) and antiferromagnetic (AF) ordering in the PbS-based ternary …