Electronic energy bands in the fluorite structure: CaF2and CdF2

Electronic and optical properties of cadmium fluoride: The role of many-body effects

“…The energy bands and reflectance spectra of CaF 2 and CdF 2 have been determined within a combined tight-binding and pseudopotential method. 15 Mixed crystals of CaF 2 , SrF 2 , CdF 2 , β -PbF 2 have been studied with respect to their electronic energy bands and density of states (DOS) within the linear muffin-in orbital (LMTO) method. 16 Linear and nonlinear optical properties of the cubic insulators CaF 2 , SrF 2 , CdF 2 , BaF 2 and other compounds have been determined by first-principles orthogonalized linear combination of atomic orbitals (OLCAO).…”

The elastic, electronic, and vibrational properties of pure CdF2: A first-principles study

“…If we look at the literature from the experimental side for the present purpose, structural [1][2][3], electronic [4][5][6][7][8][9][10][11], elastic [12][13][14], and vibrational [15][16] properties of CdF 2 are studied extensively. From the theoretical side, structural and electronic calculations [17][18][19][20][21][22][23][24][25][26] exist, based on the different methods. Although the methods used in these works were different with varying degree of success, the local-density approximation (LDA) and the generalized gradient approximation (GGA) are known to give reliable ground state properties of solids.…”

Calculation of the Band Gap Energy and Study of Cross Luminescence in Alkaline-Earth Dihalide Crystals

“…In the past, there has been a considerable deal of work devoted to calculate the band structure of some of these ionic crystals, mainly those with the fluorite structure. [19][20][21][22][23][24][25][26] The purpose of the research carried out here is to study pure AX 2 crystals, where A stands for M g, Ca, Sr, Ba and X for F , Cl, Br, I, by using instead a cluster approach. To this end we have used the Perturbed Ion (PI) model.…”