Temperature-dependent Debye–Waller factors for semiconductors with the wurtzite-type structure

Abstract

We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given.

Thermodynamic properties of semiconductor compounds studied based on Debye-Waller factors

“…Both elements return similar values for MSD across the studied temperature range. The values are in reasonable agreement with those of M. Showalter et al [13] and of M.S. Kushwaha [14] at several temperatures.…”

“…Figure 1b shows temperature dependence of MSD u (T) for Ga and for P in the binary semiconductor GaP calculated using the presented theory. As before, the MSDs for both elements conicide and are in reasonable agreement with those of M. Showalter et al [13] and of M.S. Kushwaha [14] at di erent temperatures, as well as with the experimental values at 100 K and 200 K [15,16].…”

“…Based on the success of the anharmonic correlated Einstein model (ACEM) [2][3][4][5][6] and the anharmonic correlated Debye model (ACDM) [22] due to taking into account three-dimensional interatomic interaction, this theory uses the empirical many-body Stillinger-Weber potentials [23,25] to describe the interatomic interaction. Numerical results for the MSD u (T) of semiconductor compounds GaAs, GaP, InP, InSb which have zinc-blende type, are compared to those calculated using the other theories [13,14] and to the experimental values [15,16]. These comparisons show reasonable agreement to previous results.…”

“…For Si the MSRD has been studied by XAFS calculation [7] and by XAFS experiment [8][9][10]. For Ge, MSRD has been studied via calculation using the methods LDA, GGA and hGGA [11], and by using a similar approach to that of Lee & Gronze [12] for a variety of group IV, III-V and II-VI semiconductors [13]. The MSD for nine II-VI and III-V compound semiconductors having zinc-blende structure has been studied utilizing the eight-parameter bond-bending force model [14].…”

“…Semiconductors are important materials in technological and electronic applications, the DWFs of which are the subject of many interesting papers [7][8][9][10][11][12][13][14][15][16][17][18]. For Si the MSRD has been studied by XAFS calculation [7] and by XAFS experiment [8][9][10].…”