Wittichenite, Cu3BiS3 (CBS), is perceived as an appealing material for application as a
photoabsorber due to its ns2 electronic configuration and antibonding character on its upper …

We develop a framework powered by machine learning (ML) and high-throughput density
functional theory (DFT) computations for the prediction and screening of functional impurities …

We have studied the disordered rocksalt, orthorhombic, and disordered wurtzite phases of
the ternary nitride semiconductor MgSnN 2 by first-principles methods using density …

The development of novel transition metal carbides for improved hard coating technologies
requires a detailed understanding of the factors influencing their stability and mechanical …

We have studied the Ilmenite, Perovskite and LiNbO 3 type crystal structures of ternary oxide
MgSnO 3 by first-principles methods using density functional theory (DFT) and beyond. We …

Ternary chalcogenides have been of recent investigation for applications in photovoltaic and
thermoelectric devices. We study the structural, electronic, optical, and thermoelectric …

We have studied all 29 transition metal nitrides (TMNs) of stoichiometric ratio 1: 6 (M: N) in
cubic structure (space group: I m 3‾ m) using density functional theory-based calculations …

We computationally investigate the tetragonal and orthorhombic Cu 2 CdGe (S x Se 1− x) 4
(⁠ 0≤ x≤ 1⁠) alloy systems and study their mechanical and optoelectronic properties for …

Despite several decades of work on enhancing the hardness of transition metal nitrides
(TMNs) for hard coating applications, their experimentally measured Vickers hardness (HV) …

One of the most common ways of tuning the stability, electronic structure, and optical
behavior of semiconductors is via composition engineering. By mixing multiple isovalent …