Electronic structure and optical properties of Sb_2S_3 crystal

Ben Nasr T.; Maghraoui-Meherzi H.; Ben Abdallah H.; Bennaceur R.

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Electronic structure and optical properties of Sb_2S_3 crystal

机译：Sb_2S_3晶体的电子结构和光学性质

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The electronic and optical properties of Sb_2S_3 are studied using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in Wien2k. In this approach, the alternative form of the generalized gradient approximation (GGA) proposed by Engel and Vosko (EV-GGA) was used for the exchange correlation potential. The calculated band structure shows a direct band gap. The contribution of different bands was analyzed from total and partial density of states curves. Moreover, the optical properties, including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are all obtained and analyzed in detail.

机译：使用在Wien2k中实现的全电位线性化增强平面波（FP-LAPW）方法研究了Sb_2S_3的电子和光学性质。在这种方法中，由恩格尔和沃斯科（EV-GGA）提出的广义梯度近似（GGA）的替代形式用于交换相关势。计算出的能带结构显示出直接的带隙。从状态曲线的总密度和部分密度分析了不同谱带的贡献。此外，还获得并详细分析了包括介电函数，吸收谱，折射率，消光系数，反射率和能量损失谱在内的光学性质。

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《Physica, B. Condensed Matter》 |2011年第2期|共6页
作者
Ben Nasr T.; Maghraoui-Meherzi H.; Ben Abdallah H.; Bennaceur R.;
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正文语种 eng
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关键词
DFT; Dielectric function; Electronic structure; FP-LAPW; GGA; Optical properties; Semiconductors;

机译：DFT;介电功能;电子结构;FP-LAPW;GGA;光学性能;半导体;

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Electronic structure and optical properties of Sb_2S_3 crystal

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