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 fullBrillouin-zone (FBZ) k Á p model using two expansion points (C and W). The EPM and k Á p 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 Hg 1Àx Cd x Te 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.
We present a k⋅p model for wurtzite semiconductors that allows the accurate approximation of the electronic structure over the entire Brillouin zone. The inclusion of an additional expansion point besides Γ allows significant improvements over standard full-Brillouin-zone approaches while keeping a manageable number of model parameters. We provide complete information about the Hamiltonian matrices of both expansion points and discuss the details of the optimization process used to determine the matrix parameters. As a demonstration of our scheme, we propose an approximation of the electronic structure of wurtzite ZnO, optimized for application to full-band Monte Carlo electron transport simulation. (A MATLAB implementation of the k⋅p model for ZnO is available from the authors.)
Ab initio computations of the structural and electronic properties of wurtzite BeO have been performed with the codes of the abinit project, and the resulting band structure has been approximated with the nonlocal empirical pseudopotential method and a new full-zone k · p model using two expansion points ( and L). The very good overall quality demonstrated by both empirical approaches should allow their application to the accurate yet numerically efficient description of the electronic structure of the BeZnO materials system.
Ab initio computations of the structural and electronic properties of wurtzite BeO have been performed with the codes of the ABINIT project, and the resulting band structure has been approximated with a new full-zone k·p model using two expansion points (Γ and L). Very good agreement has been achieved over the entire Brillouin zone for the 6 upper valence bands and the 4 lower conduction bands. The parameters of a standard six-band k·p model have also been determined.
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