β′-SrTa2O6晶体性质的DFT理论预测

IF 0.9 4区 材料科学 Q3 MATERIALS SCIENCE, CERAMICS
M. Aycibin, M. Erzen, H. Akkuş
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引用次数: 0

摘要

基于密度泛函理论(DFT)的电子能带结构,态密度,线性光学,弹性,动力学和热力学性质??利用ABINIT和Wien2k代码对P4/mbm (No. 127)空间群的-SrTa2O6晶体进行了研究。在研究中,人们发现??-SrTa2O6晶体被归类为具有间接带隙的半导体。得到了该晶体的介电函数,并计算了能量损失函数、消光系数、吸收系数和反射率等光学常数。得到了弹性刚度张量的分量、声子色散、态密度以及各原子对态密度的贡献。最后,确定了??-SrTa2O6晶体。此外,还研究了自由能(F)、内能(E)、熵(S)和热容(C)随温度的变化。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Theoretical prediction by DFT on properties of β′-SrTa2O6 crystal
Based on the Density Functional Theory (DFT) electronic band structure, state density, linear optics, elastic, dynamic and thermodynamic properties of ??-SrTa2O6 crystal with P4/mbm (No. 127) space group were investigated with the help of ABINIT and Wien2k code. In the study, it was found that the ??-SrTa2O6 crystal is classified as a semiconductor with an indirect bandgap. For this crystal, the dielectric function was obtained and optical constants such as energy loss function, extinction coefficient, absorption coefficient and reflectivity were calculated. The components of the elastic stiffness tensor, the phonon dispersion, the state density and the contribution of each atom to the state density were obtained. Finally, thermodynamic properties were determined for the ??-SrTa2O6 crystal. Furthermore, the changes in free energy (F), internal energy (E), entropy (S) and heat capacity (C) depending on the temperature were investigated.
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来源期刊
Processing and Application of Ceramics
Processing and Application of Ceramics MATERIALS SCIENCE, CERAMICS-
CiteScore
1.90
自引率
9.10%
发文量
14
审稿时长
10 weeks
期刊介绍: Information not localized
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