Comparison of experimental and theoretical valence charge densities of cubic ZnSe

Tight‐binding molecular dynamics simulation of ZnSe liquid within the local environment dependence

“…2). In particular, the position and the intensity of the first peak (corresponding to the first-neighboring cell) agree well with experiment, [48] while the first minimum is slightly underestimated. By considering that the first-neighbor peak is the only relevant structure, we conclude that l−ZnSe has a noncompact structure, nested shell by shell with an alternation of cation and anion shells.…”

“…However, at 1800 K the total pair correlation function, can be obtained from experimental data of Fourier by transforming the corresponding structure factor and this is measured by neutron scattering. [48] In our simulation, we remark that the main features of g(r) are quite well reproduced at 1800 K (as shown in upper panel of Fig. 2).…”

“…[48] The values obtained in this way are practically indistinguishable from S NN (k). In Figures 3a and 3b, we show the TBMD structure factor for l-ZnSe with the number-concentration structure factors.…”

“…The main features are fairly accurately reproduced with exception of the shoulder in the experimental first peak. [48] This is, however, an important feature (missed by semiempirical simulations) that indicates how the covalent character of l−ZnSe is somewhat underestimated.…”