Structural, elastic, mechanical, electronic, magnetic and optical properties of half-Heusler compounds CoFeZ (Z = P, As, Sb): A GGA+U approximation

A first-principles study of electronic, optical and thermoelectric properties of TlXF3 (X: Zn, Sr) perovskite crystal structure

“…The frequency band structure of TlSrF 3 clearly shows a band-gap between 50 cm −1 and 80 cm −1 . Figures 2(a), (b), indicates that substituting the Zn atoms in TlXF 3 by Sr atoms to form TlSrF 3 induces a lowering of the optical part of the spectrum approximately by value of 50 cm −1 , and trend is found consistent with previous work [39].…”

Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study

“…It achieved a ZT peak of approximately 1.52 at 973 K and an average ZT of around 0.93 in the 300–973 K temperature range. However, when the structural, elastic, mechanical, electronic, magnetic and optical properties of half-Heusler compounds CoFeZ (Z = P, As, Sb) were investigated by Zahir et al 21 using GGA + U approximation, these materials were found to be optically active in the range of intermediate energy. i.e.…”