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1. 1. Describing interstitials in close-packed lattices : first-principles study

   Författare :Noura Al-Zoubi; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Condensed matter physics; Kondenserade materiens fysik;

   Sammanfattning : .... LÄS MER

3. 2. Describing Interstitials in Close-packed Lattices: First-principles Study

   Författare :Noura Al-Zoubi; Levente Vitos; Se Kyun Kwon; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : Describing interstitial atoms in intermetallics or simple mono-atomic close-packed metals is a straightforward procedure in common full-potential calculations. One establishes a sufficiently large supercell, introduces the interstitial impurity and performs the electronic structure and total energy calculation. LÄS MER