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Structural, Electronic, Optical, and Thermodynamic Properties of Copper Halide CuCl_(1-x)I_x (0.0 ≤ x ≤ 1.0) Ternary Alloy: First Principal Calculations
並列摘要
First-principles calculations of the structural and electronic properties of CuCl_(1-x)I_x ternary alloys for variable doping concentrations (x), using the full-potential linear muffintin-orbital (FP-LMTO) method based on density functional theory (DFT) within the generalized gradient approximation (GGA), are presented. The equilibrium lattice constants and the bulk modulus are compared with other results. The concentration dependence of the electronic band structure and the direct-indirect band gap structures are also investigated. Using the approach of Zunger and coworkers, the microscopic origins of the band gap bowing parameter have been interpreted. Furthermore, the thermodynamic stability of CuCl_(1-x)I_x ternary alloys is studied by calculating the excess enthalpy of mixing ΔHm as well as the phase diagram. A reasonable agreement is found from the comparison of the present first-principles calculations with other experimental and theoretical data.
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