A theoretical study on Rb-based fluorperovskites RbXF 3 (X= Rh, Os, Ir) is performed for the
first time to explore their structural, electronic, optical and thermoelectric properties. The …

Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti,
Zr, Hf) Half-Heusler compounds have been investigated according to density functional …

This work employs the linearized augmented plane-wave (LAPW) method within the
framework of density functional theory (DFT) to explore the structural, elastic, electronic …

A high throughput search for semiconductors among 153 half-Heusler phases with 18
valence electrons was performed. The alloys considered were as follows: III–X–XV, IV–X …

In this paper, we have presented a theoretical study in the context of photovoltaic (PV) and
thermoelectric (TE) applications of ScAgC. The electronic, optical, and thermoelectric …

The half-metallic ferromagnets are likely materials to the spintronics systems for the next
generation electronic devices. Among the half-metallic ferromagnetic materials, the …

The structural, phonon, electronic, charge transfer, optical, mechanical and crystal orbital
Hamilton population (COHP) properties of CoBiX (X= Ti, Zr) compounds have been …

In this present report, we have extensively forecasted thermodynamic, magneto-electronic
and structural properties of new Co-based full-Heuslers with the help of density functional …

A theoretical model has been proposed to estimate the interatomic interactions until a fourth
closest neighbor, the first Brillouin zone frequencies, Debye temperature, thermal …

In this study, density functional theory (DFT) as it is implemented in the Quantum Espresso
simulation package was employed to investigate the structural, electronic, mechanical and …