Systematic Theoretical Investigation of Li5NbWO8 as a Novel Solid Electrolyte via First-Principles Calculations

Puntos clave

• To investigate the properties and potential of Li5NbWO8 as a novel solid electrolyte using theoretical approaches.
• Conducted first-principles calculations
• Performed thermodynamic analysis
• Executed molecular dynamics simulations
• Li5NbWO8 shows promise as a solid electrolyte
• Molecular dynamics indicate favorable ionic conductivity
• Thermodynamic analysis supports the stability and functionality of Li5NbWO8