A model potential describing electron-ion interaction is presented for intrinsic semiconductors Si and Ge. The present model potential is single parametric, continuous in r-space and weaker within core and Coulombic outside the core. The parameter of the potential is determined using the equilibrium condition at zero pressure. The total energy, equation of states and bulk modulus of Si and Ge are calculated using higher order perturbation theory based on pseudopotential formalism which includes covalent correction term. Numerical results of total energy and bulk modulus obtained for the Si and Ge are in good agreements with experimental data and found superior than other such theoretical findings. The predicted equation of states of Si and Ge are also excellent.
Abstract. In this work, we have used the pseudo-alloy atom model and higher-order perturbation theory based on pseudopotential approach to investigate phase diagram at different temperatures for Si 1-x Ge x solid solution system where x is the arbitrary (atomic) concentration of the second constituting element. We have also investigated the phase diagram near the melting temperature as well as at low temperatures and compared with the available experimental results. Our calculated phase diagram near the melting point agrees well with the experimental data.
The higher-order perturbation theory based on pseudopotential approach is used to investigate few elastic and vibrational properties of Group IV semiconductors. The homogeneous deformation method is used to calculate elastic constants. To consider electron-ion interactions, our own proposed potential is employed to investigate such properties of Si , Ge and α- Sn . The potential contains only single parameter and its value is determined by fitting experimental value of bulk modulus. The calculated physical properties like elastic constants, pressure derivatives of the bulk modulus, pressure derivatives of elastic constants, Young's modulus and Poisson's ratio etc., of Si , Ge and α- Sn are in good agreement with available experimental and other available theoretical results. The deviation of the present calculations using our potential with respect to experimental data is found to be less than 10% in most of the calculated physical properties. To consider the exchange and correlation effect, five different local-field correction functions are incorporated in the present investigations. From the present study, it can be observed that incorporation of local-field correction and the covalent-correction term are important in such type of investigations.
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