First-principles studies of electronic properties in lithium metasilicate (Li<sub>2</sub>SiO<sub>3</sub>)
Nguyen Thi Han, Vo Khuong Dien, Ngoc Thanh Thuy Tran, Duy Khanh Nguyen, Wu-Pei Su, Ming-Fa Lin
Abstract
), 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.
Topics & Concepts
Lithium (medication)Materials sciencePhysical chemistryInorganic chemistryChemistryMedicineEndocrinologyAdvancements in Battery MaterialsSemiconductor materials and interfacesAdvanced Battery Materials and Technologies