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首页> 外文期刊>Journal of Materials Science >Elastic, optoelectronic, and thermal properties of cubic CSi 2N4: An ab initio study
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Elastic, optoelectronic, and thermal properties of cubic CSi 2N4: An ab initio study

机译：从头算研究立方CSi 2N4的弹性，光电和热学性质

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The mechanical, optoelectronic, and thermodynamic properties of carbon silicon nitride spinel compound have been investigated using density functional theory. The exchange-correlation potential was treated with the local density approximation (LDA) and the generalized gradient approximation of Perdew-Burke and Ernzerhof (PBE-GGA). In addition, the Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnson potential (TB-mBJ) were also applied to improve the electronic band structure calculations. The ground state properties, including lattice constants and bulk modulus, are in fairly good agreement with the available theoretical data. The elastic constants, Young's modulus, shear modulus, and Poisson's ratio have been determined by using the variation of the total energy with strain. From the elastic parameters, it is inferred that this compound is brittle in nature. The results of the electronic band structure show that CSi_2N_4 has a direct energy band gap (Γ-Γ). The TB-mBJ approximation yields larger fundamental band gaps compared to those of LDA, PBE-GGA, and EV-GGA. In addition, we have calculated the optical properties, namely, the real and the imaginary parts of the dielectric function, refractive index, extinction coefficient, reflectivity, and energy loss function for radiation up to 40.0 eV. Using the quasi-harmonic Debye model which considers the phononic effects, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for this compound were investigated for the first time.
机译：使用密度泛函理论研究了碳氮化硅尖晶石化合物的机械，光电和热力学性质。交换相关势用局部密度近似（LDA）和Perdew-Burke和Ernzerhof的广义梯度近似（PBE-GGA）处理。此外，Engel-Vosko广义梯度近似（EV-GGA）和修正的Becke-Johnson势（TB-mBJ）也被用于改善电子能带结构的计算。基态属性，包括晶格常数和体积模量，与可用的理论数据非常吻合。弹性常数，杨氏模量，剪切模量和泊松比已通过使用总能量随应变的变化来确定。从弹性参数推断该化合物本质上是脆性的。电子能带结构的结果表明，CSi_2N_4具有直接能带隙（Γ-Γ）。与LDA，PBE-GGA和EV-GGA相比，TB-mBJ近似产生更大的基带隙。此外，我们还计算了光学性能，即介电函数的实部和虚部，折射率，消光系数，反射率和能量损失函数，辐射范围高达40.0 eV。使用考虑了声子效应的准谐波德拜模型，首次研究了压力P和温度T对该化合物的晶格参数，体积模量，热膨胀系数，德拜温度和热容的影响。

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