Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$

Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$

Year:    2010

Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 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.

You do not have full access to this article.

Already a Subscriber? Sign in as an individual or via your institution

Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.110609.113009a

Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 185–200

Published online:    2010-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    16

Keywords:    electronic structure density functional theory lithium silicates fusion.

  1. First-principles study of the effect of dopants (Pd, Ni) on the formation and desorption of T2O from a Li2TiO3 (001) surface

    Fang, Yiyu | Kong, Xianggang | Yu, You | Zhang, Xiaotong | Chen, Xiaojun | Gao, Tao | Xiao, Chengjian | Lu, Tiecheng

    RSC Advances, Vol. 9 (2019), Iss. 15 P.8490

    https://doi.org/10.1039/C9RA00830F [Citations: 7]
  2. First-Principles Study of the Effect of Doped Metal Atoms Pd, Mg and Ti on Tritium Release from Li2O (111) Surface

    Zhu, Jun | Fang, Yiyu | Xiao, Huagang | Chen, Xiaojun | Gao, Tao | Xiao, Chengjian

    Computational Materials Science, Vol. 188 (2021), Iss. P.110151

    https://doi.org/10.1016/j.commatsci.2020.110151 [Citations: 2]
  3. First-principles studies of electronic properties in lithium metasilicate (Li2SiO3)

    Han, Nguyen Thi | Dien, Vo Khuong | Thuy Tran, Ngoc Thanh | Nguyen, Duy Khanh | Su, Wu-Pei | Lin, Ming-Fa

    RSC Advances, Vol. 10 (2020), Iss. 41 P.24721

    https://doi.org/10.1039/D0RA01583K [Citations: 15]
  4. First-Principles Study of the Effect of Nonmetallic Si Doping on Tritium Release from Li2TiO3(001) Surface

    Fang, Yiyu | Kong, Xianggang | Yu, You | Chen, Xiaojun | Gao, Tao | Xiao, Chengjian | Lu, Tiecheng

    The Journal of Physical Chemistry C, Vol. 123 (2019), Iss. 11 P.6477

    https://doi.org/10.1021/acs.jpcc.8b10692 [Citations: 11]
  5. Impedance spectroscopy analysis of Li2SnO3

    Teo, L.P.

    Ionics, Vol. 23 (2017), Iss. 2 P.309

    https://doi.org/10.1007/s11581-016-1899-3 [Citations: 7]