Recently, various phases of cerium fluorides have been synthesized, and reported to possess attractive properties like wide band gaps, strong second harmonic generation, large transparent region, and prominent UV absorption. We have carried out this research work to reveal the pressure effects as well as exchange correlation functional effects on various physical properties of recently reported hexagonal Na 2 CeF 6 phase. Our study reveals that the hexagonal Na 2 CeF 6 phase is mechanically stable under the pressure studied and different functionals. This material possesses wide band gap which increases further with increasing applied pressure, revealing its suitability in nonlinear optical applications. The ductile entity of this material has been observed through the analysis of Cauchy pressure, Pugh ratio, and Poisson’s ratio. This material also exhibits ease of machining capability as revealed through the analysis of machinability index. We have found slight variation of the band gap and optical functions of the Na 2 CeF 6 with different functionals, carrying reliability and harmony of these functionals. The investigation of optical absorption reveals the material’s prominent UV absorbing capability. We believe this comprehensive DFT study will be efficient for future research to explore and compare the physical properties of recently reported trigonal phases of cerium fluorides and other newly discovered compounds.
Islam et al. (Fri,) studied this question.