Abstract:We have studied the structural, electronic and dynamic properties of γ-Li 4 SiO 4 (lithium orthosilicate) using density functional theory (DFT) with the generalized gradient approximation (GGA). The crystal structure is fully relaxed. The electronic band structure and Density of States (DOS) calculations indicate that γ-Li 4 SiO 4 is an insulator with an indirect band gap of 5.19 eV and it has a conduction band with the width of 5.92 eV and two valance bands with the width of 4.45 eV and 0.57 eV, respectively.… Show more
“…The bulk structure of Li 4 SiO 4 with the monoclinic phase, which space group is P21/m (no. 11), [33][34][35] was optimized. The unit cell of Li 4 SiO 4 contains 126 atoms, including 14 [SiO 4 ] 4À tetrahedra and 56 Li atoms, as shown in Fig.…”
Section: Structural and Electronic Properties Of Bulksmentioning
The Li4SiO4 (010) exhibits greater adsorption towards CO2 than the Ca2SiO4 (100) with a stronger covalent bond and more charge transfer between the surface and CO2.
“…The bulk structure of Li 4 SiO 4 with the monoclinic phase, which space group is P21/m (no. 11), [33][34][35] was optimized. The unit cell of Li 4 SiO 4 contains 126 atoms, including 14 [SiO 4 ] 4À tetrahedra and 56 Li atoms, as shown in Fig.…”
Section: Structural and Electronic Properties Of Bulksmentioning
The Li4SiO4 (010) exhibits greater adsorption towards CO2 than the Ca2SiO4 (100) with a stronger covalent bond and more charge transfer between the surface and CO2.
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