Structural parameters, elastic constants, electronic structure and optical functions of the
ternary tetragonal chalcogenides KAlTe 2 and KInTe 2 are predicted via ab initio …

Recently, photovoltaic solar cells have been revolutionized by adopting ABX3 halide
perovskite materials as photoabsorbers. In the recent past, lead halide perovskites have …

This paper examines the structural, elastic electronic, and optical properties of perovskites
under pressure using density functional theory. The elastic constants for, and at zero …

In this study, the structural, electronic, elastic, mechanical, and optical properties of a new
Zintl phase K 2 AgAs ternary semiconductor compound have been investigated by the first …

The stacking fault energy (SFE) is fundamental to understand the mechanical behavior of
materials, and is also closely related to the structural phase transition. In present work, the …

A Zintl-phased K3Ag3As2 ternary compound previously not studied using ab initio
techniques was analysed for its structural, electronic, mechanical, elastic, and optical …

In this study, ternary aluminum-based chalcogenide materials are discussed since these are
found to be very appealing for multifunction devices. Here, the structural, optoelectronic …

To ascertain the suitability of the TlInX 2 (X= S, Se, Te) tetragonal structures for photovoltaic
applications, first-principles calculations were carried out using the pseudopotential plane …

We used first-principles electronic structure calculations to investigate the structural, elastic,
electronic and optical properties of the already synthesised NaAlSe2 and NaAlTe2 …

Motivated by recent theoretical studies predicting half-metallicity in some ternary
manganese chalcogenides, first-principles calculations based on spin-polarized density …