Octahedrally coordinated single layered CaF₂: robust insulating behaviour

Abstract

Using first-principles calculations, the structural, vibrational, and electronic properties of single-layered calcium fluoride (CaF2) are investigated.

Stable single-layers of calcium halides (CaX2, X = F, Cl, Br, I)

“…In our previous study, a single-layer CaF 2 in the 1T structure was investigated and substantial properties were presented and compared to the well-known single-layer insulator h-BN. 43 CaCl 2 is another important member of Ca-halides, which has been extensively used in electrolyte solutions. 44 In addition, CaCl 2 was reported to increase the capture performance of CO 2 , making it an important candidate for reducing the energy consumption and increasing the capture capacity.…”

Characterization of surface and subsurface defects induced by abrasive machining of optical crystals using grazing incidence X-ray diffraction and molecular dynamics

“…The intensity of the diffraction pattern curve is closely related to the ion coordinates, so the motion state of the ions should be simulated as accurately as possible in the simulation process. Compared with those in NPT and NVT ensembles, the ions in NVE ensemble tend to be a freer state, which could ensure the accuracy of the simulation [31] , [32] , [50] , [51] . A starting temperature of 10 −7 K was applied, and the time step was set to 10 −15 s. The two models were marked with (1 1 1) ideal model and (0 0 1) ideal model, respectively.…”

Photonic crystal nanostructure as a photodetector for NaCl solution monitoring: theoretical approach

“…Calcium uoride (CaF 2 ) is a good insulator with an ultra-wide bandgap, a relatively high dielectric constant, a low absorption coefficient, and a wide range of transmission wavelengths (130 nm to 10 mm). 35,36 Moreover, it has good stability, a high melting point, insoluble material, exceptional hardness, and inertness. CaF 2 is a raw material used in the production of optical glasses, anti-reection coatings, excimer lasers, beam splitters, agriculture fertilizers, and dental preparations.…”