Abstract

To better understand its physical properties, the effect of pressure on the structural, electronic, and optical properties of \(\hbox {Sr}_{\mathrm {2}}\hbox {CeO}_{\mathrm {4}}\) were investigated through a first principles calculation approach based on density functional theory. The optimized unit cells are in good agreement with experimental data. The mechanical stability of \(\hbox {Sr}_{\mathrm {2}}\hbox {CeO}_{\mathrm {4}}\) has been confirmed by calculation of the elastic constants. Additionally, the band structure, density of states and the partial density of states were obtained. It was shown that the \(\hbox {Sr}_{\mathrm {2}}\hbox {CeO}_{\mathrm {4}}\) crystals belong to the semiconductor with a direct band gap of about 2.4 eV using LDA functional. The densities of states verify the observations made in the band structure and exhibit that the conduction bands are dominated by the Ce 4f and O 2p orbitals. The optical properties including the dielectric spectra, absorption coefficient spectra, reflectivity, and the real part of the refractive index spectra are also presented.

Graphic Abstract

中文翻译：

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压力对$$ \ hbox {Sr} _ {2} {\ hbox {CeO}} _ {4} $$ Sr 2 CeO 4的电子和光学性质的影响：第一个原理研究

摘要

为了更好地了解其物理特性，压力对\（\ hbox {Sr} _ {\ mathrm {2}} \ hbox {CeO} _ {\ mathrm {4}} \的结构，电子和光学特性的影响）通过基于密度泛函理论的第一原理计算的方法进行了研究。优化后的晶胞与实验数据非常吻合。通过计算弹性常数，可以确定\（\ hbox {Sr} _ {\ mathrm {2}} \ hbox {CeO} _ {\ mathrm {4}} \的机械稳定性。另外，获得了能带结构，状态密度和状态的部分密度。已显示\（\ hbox {Sr} _ {\ mathrm {2}} \ hbox {CeO} _ {\ mathrm {4}} \）使用LDA功能，晶体属于具有约2.4 eV的直接带隙的半导体。态密度验证了在能带结构中的观察结果，并显示出导带由Ce 4f和O 2p轨道支配。还介绍了光学特性，包括介电谱，吸收系数谱，反射率和折射率谱的实部。

图形摘要