【摘 要】
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The structural, electronic and optical properties of the monoclinic ZrO2 were studied by ab initio calculations based on the density functional theory and pseud
【机 构】
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Huaiyin Institute of Technology,China University of Geosciences
论文部分内容阅读
The structural, electronic and optical properties of the monoclinic ZrO2 were studied by ab initio calculations based on the density functional theory and pseudopotential method. The calculated lattice parameters and band gap are in agreement with the experimental and other theo- retical values. The evolution of lattice parameters and electronic properties were illustrated under high pressure. Meanwhile, the optical properties, such as adsorption coefficients, imaginary part of dielectric function, and energy loss function, were investigated under both ambient and high pressures.
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