TY - JOUR
T1 - First-principles studies of electronic properties in lithium metasilicate (Li2SiO3)
AU - Han, Nguyen Thi
AU - Dien, Vo Khuong
AU - Thuy Tran, Ngoc Thanh
AU - Nguyen, Duy Khanh
AU - Su, Wu Pei
AU - Lin, Ming Fa
N1 - Funding Information:
This work was nancially supported by the Hierarchical Green-Energy Materials (Hi-GEM) Research Center, from The Featured Areas Research Center Program within the framework of the Higher Education Sprout Project by the Ministry of Education (MOE) and the Ministry of Science and Technology (MOST 108-3017-F-006-003) in Taiwan.
Publisher Copyright:
© 2020 The Royal Society of Chemistry.
PY - 2020/6/29
Y1 - 2020/6/29
N2 - Lithium metasilicate (Li2SiO3), which could serve as the electrolyte material in Li+-based batteries, exhibits unique lattice symmetry (an orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Delicate analyses, based on reliable first-principles calculations, are utilized to identify the critical multi-orbital hybridizations in Li-O and Si-O bonds, 2s-(2s, 2px, 2py, 2pz) and (3s, 3px, 3py, 3pz)-(2s, 2px, 2py, 2pz), respectively. This system shows a huge indirect gap of 5.077 eV. Therefore, there exist many strong covalent bonds, with obvious anisotropy and non-uniformity. On the other hand, the spin-dependent magnetic configurations are thoroughly absent. The theoretical framework could be generalized to explore the essential properties of cathode and anode materials of oxide compounds.
AB - Lithium metasilicate (Li2SiO3), which could serve as the electrolyte material in Li+-based batteries, exhibits unique lattice symmetry (an orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Delicate analyses, based on reliable first-principles calculations, are utilized to identify the critical multi-orbital hybridizations in Li-O and Si-O bonds, 2s-(2s, 2px, 2py, 2pz) and (3s, 3px, 3py, 3pz)-(2s, 2px, 2py, 2pz), respectively. This system shows a huge indirect gap of 5.077 eV. Therefore, there exist many strong covalent bonds, with obvious anisotropy and non-uniformity. On the other hand, the spin-dependent magnetic configurations are thoroughly absent. The theoretical framework could be generalized to explore the essential properties of cathode and anode materials of oxide compounds.
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U2 - 10.1039/d0ra01583k
DO - 10.1039/d0ra01583k
M3 - Article
AN - SCOPUS:85087792979
VL - 10
SP - 24721
EP - 24729
JO - RSC Advances
JF - RSC Advances
SN - 2046-2069
IS - 41
ER -