DFT+U Calculations of Transition Metal Doped AlN
J. Kaczkowski and A. Jezierski
Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 PoznaƄ, Poland
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The electronic structure of transition metal (TM = V, Cr, Mn, Fe) doped aluminium nitride was presented. The calculations were made within the DFT and DFT+U approach and the supercell approximation. The effective interaction parameter Hubbard U for mentioned compounds was determined within linear response approach in contrast to the other type of calculations which treated this factor as an adjustable parameter.
DOI: 10.12693/APhysPolA.116.924
PACS numbers: 71.20.-b, 71.20.Nr, 71.55.-i, 71.55.Eq, 71.55.Ak, 75.30.Hx, 75.50.Pp