Electronic structure of cadmium fluoride

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

“…It is of comparable quality to the other first-principles LDA calculations, and it is consistent with the Ref. results [19,20,[22][23][24]. The fluorine 2s states reside deep (about 20 eV) below the top of valence-band, which is not seen in Fig.…”

“…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.…”

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

“…5 It is also essential that CdF 2 crystals of quite large size can be obtained at a relatively low cost. 3 Optical properties of CdF 2 have been experimentally determined by different spectroscopic techniques since the seventies of the previous century 11,12 in the fundamental absorption region and in the core-level excitation range. In the same decade reflection spectra of CdF 2 have been determined in comparison with those of SrF 2 , 12 while UPS and XPS spectra of CdF 2 and SrF 2 have appeared in the literature in 1980.…”

“…We discuss the electronic excitation structure and the optical spectra including the existence of bound excitons, and compare with available experiments. 3 One of our goals is to provide a wide scenario of the one-and two-particle properties of this material treated within first-principles techniques. However, as considered later on, a very extended high-energy tail and overall rather small values of the dielectric function require inclusion of an unusually large number of bands or band pairs in the GW and BSE schemes.…”

Characteristic electron loss spectra and electronic structure of thallium chloride

“…Theoretically, a transition between two levels can have two components: a transverse component observed by the optical methods and a longitudinal one usually observed from the bulk characteristic electron loss spectra -Im ε -1 [7][8][9][10][11][12]. In the general case, the bands of both types in the recorded spectra of permittivity ε 2 and electron losses -Im ε -1 strongly overlap up to the absolute disappearance of some of them.…”