First-principles study of structural, mechanical, electronic and optical properties of 3R-and 2H-CuGaO2

Liu Q.-J.; Liu Z.-T.; Chen J.-C.; Feng L.-P.; Tian H.

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First-principles study of structural, mechanical, electronic and optical properties of 3R-and 2H-CuGaO2

机译：3R-和2H-CuGaO2的结构，机械，电子和光学性质的第一性原理研究

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We calculated the structural parameters, elastic, mechanical, electronic and optical properties of 3R- and 2H-CuGaO2 using the first-principles density-functional theory. The results show that the structural parameters of two phases are in good agreement with previous theoretical and experimental data. Two phases are mechanically stable, behave in ductile manner and have indirect band gap. The analyses of electronic structures and charge densities of two phases show mainly covalent nature in CuO bonds and coexistence of both ionic and covalent nature in GaO bonds. The optical properties are obtained and discussed, including the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, energy-loss spectrum and complex conductivity function, which provide useful information for the future applications of CuGaO2.

机译：我们使用第一原理密度泛函理论计算了3R-和2H-CuGaO2的结构参数，弹性，机械，电子和光学性质。结果表明，两相结构参数与理论和实验数据吻合良好。两相在机械上是稳定的，表现为延性并且具有间接带隙。对两相的电子结构和电荷密度的分析表明，CuO键主要具有共价性质，GaO键具有离子共价性质。获得并讨论了光学性质，包括复介电函数，折射率，消光系数，光反射率，吸收系数，能量损耗谱和复电导率函数，这些信息为CuGaO2的未来应用提供了有用的信息。

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《Physica, B. Condensed Matter》 |2011年第18期|共6页
作者
Liu Q.-J.; Liu Z.-T.; Chen J.-C.; Feng L.-P.; Tian H.;
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正文语种 eng
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CuGaO2; Density-functional theory; Mechanical properties; Optical properties;

机译：CuGaO2密度泛函理论力学性能光学性能;

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专利

1. First-principles study of structural, mechanical, electronic and optical properties of 3R-and 2H-CuGaO2 [J] . Liu Q.-J., Liu Z.-T., Chen J.-C., Physica, B. Condensed Matter . 2011,第18期

机译：3R-和2H-CuGaO2的结构，机械，电子和光学性质的第一性原理研究
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First-principles study of structural, mechanical, electronic and optical properties of 3R-and 2H-CuGaO2

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