Thermoelectric, band structure, chemical bonding and dispersion of optical constants of new metal chalcogenides Ba4CuGa5Q12 (Q=S, Se)

Na4Ga8S14: a Ga-enriched wide band gap ternary alkali-metal sulfide with unique [Ga12S42] 12-membered rings

“…3c, the peaks below 200 cm −1 can be attributed to the characteristic vibrations of Na-S bonding, while the peaks around 336, 374 and 394 cm −1 can be attributed to the characteristic vibrations of the Ga-S bond in the GaS 4 tetrahedral units. 49,[56][57][58] The UV-vis-NIR diffuse reflectance spectrum of the title compound was measured using the synthesized pure phase polycrystalline powder samples. To evaluate the experimental band gap of the title compound, the UV-vis-NIR diffuse reflectance spectrum was transformed to the absorption spectrum based on the Kubelka-Munk function.…”

Thermoelectric and optoelectronic properties of a heterocyclic isoxazolone nucleus compound

“…Engel and Vosko considered this shortcoming and constructed a new functional form of GGA that is able to better reproduce the exchange potential at the expense of less agreement in the exchange energy. This approach, called EV-GGA, yields better band splitting and some other properties that mainly depend on the accuracy of the exchange-correlation potential [34][35][36][37][38][39][40][41][42][43][44][45][46]. Fig.…”