Data obtained from computational studies are crucial in building the necessary infrastructure
for materials informatics. This computational foundation supplemented with experimental …

We report the results of first-principles total-energy calculations for structural properties of
scandium nitride (ScN) semiconductor compound in NaCl-type (B1), CsCl-type (B2) …

The search for a superior material with greater energy conversion efficiency as compared to
the existing material systems for photovoltaic applications has always been the quest of …

The structural, phase stability, elastic and electronic properties of Sb-doped BBi have been
systematically investigated in the zinc blende phase by means of the first-principle approach …

In this work, we have presented a theoretical study of Au/InSb/InP Schottky diode based on
current-voltage (IV) measurement in the temperature range (300 K-425 K). Electrical …

In this study, we propose the cubic B 1-x Tl x N ternary alloy as a promising infrared material.
We used the full potential-linearized augmented plane wave (FP-LAPW) method within the …

Optical properties and thermodynamic stability of BSb 1-x N x ternary alloys in zinc blende
structure are investigated by employing the first-principles calculations based on the density …

In this study, density functional theory (DFT) calculations were performed to investigate the
structural stability of different crystallographic phases, the pressure-induced phase …

In this work, we present a theoretical investigation of the structural and optoelectronic
properties of GaxIn1-xBiyP1-y quaternary alloys lattice-matched to InP using the full …

Ab initio calculations were carried out on the structural, electronic, thermal and optical
properties of the binary compounds BP, BAs, BN and BP in the different phases: zinc blende …