Solid‐state bismuth telluride‐based thermoelectric devices enable the generation of
electricity from temperature differences and have been commercially applied in various …

The first-principles calculations are used for a comprehensive study of the novel halide
double perovskites by using the CASTEP code which is based on DFT. The correlational …

Abstract The study used Density Functional Theory (DFT) first-principles calculations to
analyze the impact of lithium insertion on K 2 PdO 2, a wide band gap semiconductor with …

The unique and alluring properties of 2D materials in contrast to the bulk counterparts have
fascinated many researchers worldwide. They show excellent tunable properties due to the …

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 paper mainly reports structural, electronic, mechanical, optical, thermodynamic and
thermoelectric properties of ternary ZnSnN 2 and ZnMoN 2 nitrides. Calculations are carried …

This study systematically examines the lattice dynamics of Li 2 MN 2 (M= Zr or Hf), with the
aim of unraveling the factors contributing to its unique thermal transport properties using first …

In the current investigation, we have implemented first-principles calculations to examine the
structural, elastic, electrical, and optical characteristics of LiBH 2. All of the calculations were …