Volume 1, Issue 3
Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$

Tao Tang & De-Li Luo

J. At. Mol. Sci., 1 (2010), pp. 185-200.

Published online: 2010-01

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  • Abstract

Lithium silicates, such as $Li_2SiO_3$ and $Li_4SiO_4$, are considered as favorable candidates for the tritium breeding materials of a nuclear fusion reactor. Their bulk electronic properties and mechanics are important for the tritium behavior and tritium breeding blanket designs. We have studied the structural and electronic properties of $Li_2SiO_3$ and $Li_4SiO_4$ bulks using density functional theory (DFT) within generalized gradient approximation (GGA). The calculated crystal parameters are well consistent with the experimental results. The electronic band energy calculations show that $Li_2SiO_3$ and $Li_4SiO_4$ are insulators with a band gap of about 5.36 and 5.53 eV, respectively. Their valence band properties are mainly determined by the oxygen 2$p$ orbital electrons. The two types of oxygen atoms, nonbridging oxygen (NBO) atoms and bridging oxygen (BO) atoms, in $Li_2SiO_3$ reveal significantly different electron distribution of oxygen 2$p$ orbital. The Si 3$s$ and 3$p$ hybridization is observed in $Li_2SiO_3$, but not in $Li_4SiO_4$. In both lithium silicates, the electronic density increases more steeply around $Li$ and $Si$ atom sites compared with that around $O$ atoms. Additionally, the mechanical properties of both lithium silicates were calculated and discussed first time.

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@Article{JAMS-1-185, author = {}, title = {Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2010}, volume = {1}, number = {3}, pages = {185--200}, abstract = {

Lithium silicates, such as $Li_2SiO_3$ and $Li_4SiO_4$, are considered as favorable candidates for the tritium breeding materials of a nuclear fusion reactor. Their bulk electronic properties and mechanics are important for the tritium behavior and tritium breeding blanket designs. We have studied the structural and electronic properties of $Li_2SiO_3$ and $Li_4SiO_4$ bulks using density functional theory (DFT) within generalized gradient approximation (GGA). The calculated crystal parameters are well consistent with the experimental results. The electronic band energy calculations show that $Li_2SiO_3$ and $Li_4SiO_4$ are insulators with a band gap of about 5.36 and 5.53 eV, respectively. Their valence band properties are mainly determined by the oxygen 2$p$ orbital electrons. The two types of oxygen atoms, nonbridging oxygen (NBO) atoms and bridging oxygen (BO) atoms, in $Li_2SiO_3$ reveal significantly different electron distribution of oxygen 2$p$ orbital. The Si 3$s$ and 3$p$ hybridization is observed in $Li_2SiO_3$, but not in $Li_4SiO_4$. In both lithium silicates, the electronic density increases more steeply around $Li$ and $Si$ atom sites compared with that around $O$ atoms. Additionally, the mechanical properties of both lithium silicates were calculated and discussed first time.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.110609.113009a}, url = {http://global-sci.org/intro/article_detail/jams/8080.html} }
TY - JOUR T1 - Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$ JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 185 EP - 200 PY - 2010 DA - 2010/01 SN - 1 DO - http://doi.org/10.4208/jams.110609.113009a UR - https://global-sci.org/intro/article_detail/jams/8080.html KW - electronic structure, density functional theory, lithium silicates, fusion. AB -

Lithium silicates, such as $Li_2SiO_3$ and $Li_4SiO_4$, are considered as favorable candidates for the tritium breeding materials of a nuclear fusion reactor. Their bulk electronic properties and mechanics are important for the tritium behavior and tritium breeding blanket designs. We have studied the structural and electronic properties of $Li_2SiO_3$ and $Li_4SiO_4$ bulks using density functional theory (DFT) within generalized gradient approximation (GGA). The calculated crystal parameters are well consistent with the experimental results. The electronic band energy calculations show that $Li_2SiO_3$ and $Li_4SiO_4$ are insulators with a band gap of about 5.36 and 5.53 eV, respectively. Their valence band properties are mainly determined by the oxygen 2$p$ orbital electrons. The two types of oxygen atoms, nonbridging oxygen (NBO) atoms and bridging oxygen (BO) atoms, in $Li_2SiO_3$ reveal significantly different electron distribution of oxygen 2$p$ orbital. The Si 3$s$ and 3$p$ hybridization is observed in $Li_2SiO_3$, but not in $Li_4SiO_4$. In both lithium silicates, the electronic density increases more steeply around $Li$ and $Si$ atom sites compared with that around $O$ atoms. Additionally, the mechanical properties of both lithium silicates were calculated and discussed first time.

Tao Tang & De-Li Luo. (2019). Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$. Journal of Atomic and Molecular Sciences. 1 (3). 185-200. doi:10.4208/jams.110609.113009a
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