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Auflistung Nach Schlagwort "Density-functional theory calculations"

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    • 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 ...

    • Nitrogen-vacancy defects in germanium 

      Kuganathan N., Grimes R.W., Chroneos A. (2022)
      While nitrogen doping has been investigated extensively in silicon, there is only limited information on its interaction with vacancies in germanium, despite most point defect processes in germanium being vacancy controlled. ...