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The effects of hydrogen (H) and fluorine (F) chemisorption on the work function (PHI) and polarization field of (8,0) boron nitride nanotubes (BNNT) are examined by using periodic density functional theory (DFT). The adsorption of H,F pairs, or H,H pairs, on the tube wall to form a continuous, armchair chain along the tube axis, has produced strong enhancement of the intrinsic polarization field.

The growth and characterization of the structural and mechanical properties of tantalum zirconium nitride (TaZrN) films and the subsequent simulation of these properties using an ab initio calculation based on density functional theory (DFT) within the generalized gradient approximation is reported. Thin films of TaZrN are deposited on Si(111) substrates using unbalanced magnetron sputtering.

Density-functional theory is used for investigating the structure-property relationship of Cr:AlN by doping up to 5 Cr atoms in large supercells. The results have shown that the segregation of transition metal (TM) dopants is very important in determining the magnetic properties in III-Nitride based diluted magnetic semiconductors (DMS).