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First principles calculations of optical properties of Cu_3N and Cu_4N

机译:第一个原理Cu_3n和Cu_4n的光学性质计算

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First-principles calculations were performed to study the electronic and optical properties of Cu_3N and CU4N. The calculated density of states show that Cu_3N is a semiconductor with a 0.5ev gap while Cu_4N is metallic. The dielectric functions, absorption coefficients, refractive coefficients and extinction coefficients of Cu_3N and Cu_4N were obtained and compared with some experiment results. It shows the calculated results agree well with the experimental values.
机译:进行第一原理计算以研究Cu_3N和Cu4N的电子和光学性质。所计算的状态的密度表明,Cu_3N是具有0.5ev间隙的半导体,而CU_4N是金属的。获得Cu_3N和Cu_4N的介电功能,吸收系数,折射系数和消光系数,与一些实验结果进行比较。它显示计算结果与实验值完全一致。

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