@Article{JAMS-1-185,
author = {Tao Tang and De-Li Luo},
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 = {<p style="text-align: justify;">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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.110609.113009a},
url = {http://global-sci.org/intro/article_detail/jams/8080.html}
}