Highlights•The fundamental physical properties of Sr 3/Ba 3 GaAs 3 are explored.•They are
mechanically stable with moderate stiffness and a significant elastic anisotropy.•They are …

First principles calculations were performed to investigate the electronic, optical and
thermoelectric properties of Zintl orthorhombic phase AE 3 AlAs 3 (AE= Sr, Ba) compounds …

Based on first-principles calculations, variations in the stability as well as the electronic and
optical properties of fluorinated MoSi 2 N 4 (MoSi 2 N 4-F x, x= 0–16) were investigated …

The main purpose of the present study is to explore details of the structural, electronic,
optical and vibrational properties of ninhydrin. To achieve this aim, the results of extensive …

We present and analyze the findings of a comprehensive ab initio computation that
examines the electronic, optical, and thermoelectric characteristics of a recently synthesized …

Structural, opto-electronic and thermoelectric properties of square and butterfly like
structured NaASb (A= Ca, Sr and Ba) Sodium Antimonides in tetragonal and hexagonal …

This work comprehensively investigates the solar energy harvesting and thermoelectric
capabilities of innovative Zintl phase SrAg 2 X 2 (X= S, Se, Te) alloys. Herein, the analysis of …

Optoelectronic and thermoelectric properties of A 3 AsN (A= Mg, Ca, Sr and Ba) compounds
in cubic and orthorhombic crystallographic phases are investigated using FP-LAPW method …

Structural, electronic, optical, thermoelectric and magnetic properties of A 3 In 2 As 4 and A 5
In 2 As 6 (A= Eu and Sr) Zintl phase compounds in orthorhombic (Pnma and Pbam) phases …

In the realm of DFT, the optoelectronic and thermoelectric properties of Zintl phase XIn2Z2
(X= Ca, Sr and Z= As, Sb) compounds are studied in P63/mmc symmetry. The estimated …