• Defects, dopants and lithium incorporation in LiPON electrolyte 

      Kuganathan N., Chroneos A. (2022)
      Lithium phosphorus oxy-nitride (LiPON) is a candidate solid electrolyte material for potential use in rechargeable lithium-ion batteries. The use of density functional theory simulations has allowed us to gain atomic-scale ...
    • Formation, doping, and lithium incorporation in LiFePO4 

      Kuganathan N., Chroneos A. (2022)
      For over 25 years, lithium iron phosphate (LiFePO4) has been a material of interest for Li-ion batteries as it is environmentally benign, low cost, and structurally stable. Here, we employed density functional theory ...