Two alternative approximations of the electronic structure of CdTe and HgTe are proposed, both suited to the needs of accuracy and numerical efficiency of full-band carrier transport simulation: a local empirical pseudopotential (EPM) parametrization including relativistic corrections, and an original full-Brillouin-zone (FBZ) \documentclass[12pt]{minimal}
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\begin{document}$${{\user2 {k}}\cdot {\user2 {p}}}$$\end{document} model using two expansion points (Γ and W). The EPM and \documentclass[12pt]{minimal}
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\begin{document}$${{\user2 {k}}\cdot {\user2 {p}}}$$\end{document} band structures closely match the available experimental and ab initio information, complemented with the results of new density functional theory (DFT)-local density approximation (LDA) calculations, for the conduction and valence bands relevant in transport phenomena. The EPM description of the binary compounds, featuring transferable Te pseudopotentials, is the basis for a computation of the electronic structure of the ternary alloy Hg1−xCdxTe in the framework of disorder-corrected virtual crystal approximation. The composition dependence of energy gaps, effective masses, and high-frequency dielectric constants are discussed and compared with available experimental data, and the novel FBZ approach is applied to the case of x = 0.7.
