Structural properties and mechanical stability of monoclinic lithium disilicate

Abstract

The structural, electronic and mechanical properties of monoclinic Li2Si2O5 are explored using density functional theory. Different exchange–correlation functionals are considered and the results are correlated to experimental data. The calculated electronic band structure and density of states indicate that monoclinic Li2Si2O5 has an insulating character with an indirect band gap of 4.98 eV. Elastic stiffness coefficients and the bulk, shear and Young's moduli are also calculated. Our calculations predict that Li2Si2O5 is a ductile compound. We show that monoclinic Li2Si2O5 behaves as a specially orthotropic material, meaning that the structure can be masked by the orthorhombic form.

Implications of Oxygen–Sulfur Exchange on Structural, Electronic Properties, and Stability of Alkali‐Metal Hexatitanates

“…Figure depicts the band structure of A 2 Ti 6 S 13 in the equilibrium ground state. All structures have large energy bands near the Fermi level (red lines), representative of semiconductor compounds . K 2 Ti 6 S 13 has a metallic character considering the presence of bands crossing the valence band limit.…”

“…All structures have large energy bands near the Fermi level (red lines), representative of semiconductor compounds. [13,37,38] K 2 Ti 6 S 13 has a metallic character considering the presence of bands crossing the valence band limit. This is important for the performance of batteries because a compound selected for energy storage electrodes must be a good electronic and ionic conductor, preferably a metal.…”

Theoretical approaches to defect mechanisms and transport properties of compounds used for electrodes and solid-state electrolytes in alkali-ion batteries

“…The relevance of employing computational approaches in materials design, synthesis strategies and defect engineering investigations has been proven during the development of energy storage devices. 15,[22][23][24] We have used various computational methods to investigate the structural and electronic properties, mechanical and thermodynamic stability, defect formation and migration in relevant battery materials. [1][2][3][4][5][6][7][8][9][10] These methods are summarized in the ESI † for disseminating these computational protocols and stimulating their use by the readers.…”

“…Their intrinsic deformability allows better contact between the electrode and the electrolyte and reduces grain boundary resistance. [18][19][20][21][22][23][24] Of particular interest are the alkali hexatitanates, which have a tunnel structure responsible for their key physicochemical properties. [1][2][3][4][25][26][27][28] Several studies have been devoted to the improvement of different properties of battery materials.…”

“…Therefore, advanced atomistic simulations can help the experimentalists to select appropriate dopants to improve a particular property, alleviating negative effects. [1][2][3][4][5][6][7][8][9][10]22,23 This manuscript is devoted to a review of our recent advances in the design of selected battery materials. The structural and electronic properties, thermodynamic stability, defect chemistry and transport properties of a series of compounds, including Li 2 SnO 3 , Li 2 SiO 3 , SrSnO 3, A 2 B 6 X 13 (A = Li + , Na + , or K + ; B = Ti 4+ or Sn 4+ ; X = O 2À or S 2À ) and alkali-halide oxides A 3 OX (A = Li, Na, X = Cl or Br), are explored employing advanced atomistic simulations.…”