Journal of Molecular Modeling ( IF 2.1 ) Pub Date : 2023-03-25 , DOI: 10.1007/s00894-023-05508-5
Ya-Le Tao 1 , Juan Gao 1 , Qi-Jun Liu 1 , Zheng-Tang Liu 2
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Context
Based on the first-principles calculations, this paper investigates the structural, elastic, electronic, and optical properties of albite and kaolinite, respectively. It is determined that both of them show structural stability, mechanical stability, and brittleness by calculating formation enthalpy, phonon dispersion, elastic, and mechanically relevant properties. Both materials are insulators with an indirect bandgap. By calculating the TDOS and PDOS, the main characteristics of the electronic structure of NaAlSi3O8 come from O-2p and Si-3p states, O-2p, and Al-3p states hybridization, similar to Al4[Si4O10](OH)8. The covalence of Si–O bonds in NaAlSi3O8 is greater than Al–O bonds, and the covalent property sequence of Si–O bands in NaAlSi3O8 is Si2-O3 > Si1-O4 > Si2-O2 > Si1-O8 > Si1-O6 > Si3-O2 > Si3-O4. The optical anisotropy of NaAlSi3O8 and Al4[Si4O10](OH)8 is analyzed.
Methods
First-principles density functional theory (DFT) calculation was carried out by the CASTEP computer program. The GGA-PW91 exchange–correlation was used. The energy convergence tolerance, the maximum force, and the maximum displacement were set in the calculation.
中文翻译：
基于第一性原理计算的 NaAlSi3O8 和 Al4[Si4O10](OH)8 的结构、弹性、电子和光学特性
语境
基于第一性原理计算，本文分别研究了钠长石和高岭石的结构、弹性、电子和光学性质。通过计算形成焓、声子色散、弹性和机械相关特性，确定它们都表现出结构稳定性、机械稳定性和脆性。这两种材料都是具有间接带隙的绝缘体。通过计算TDOS和PDOS，NaAlSi 3 O 8电子结构的主要特征来自O-2p和Si-3p态，O-2p和Al-3p态杂化，类似于Al 4 [Si 4 O 10 ](OH) 8。NaAlSi 3 O中Si-O键的共价性8大于Al-O键，NaAlSi 3 O 8中Si-O带的共价性质顺序为Si2-O3 > Si1-O4 > Si2-O2 > Si1-O8 > Si1-O6 > Si3-O2 > Si3 -O4。分析了NaAlSi 3 O 8和Al 4 [Si 4 O 10 ](OH) 8的光学各向异性。
方法
第一性原理密度泛函理论（DFT）计算由CASTEP计算机程序进行。使用 GGA-PW91 交换相关。在计算中设置了能量收敛公差、最大力和最大位移。
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