ANNNI model descriptions on structural energetics for a wide variety of metallic polytypes composed of close-packed layers

Abstract

The static energetics of a wide variety polytypes for 17 kinds of metallic elements is systematically evaluated based on the computational method coupled with three theoretical tools (PGA: polytype generation algorithm; FPC-DFT: first-principle calculations based on the density functional theory; and ANNNI: axial next-nearest-neighbor Ising model). We present the ANNNI parameters including interactions up to the third-nearest neighbor layer with four-spin term that can illustrate various trends of structural and energetic properties for the metallic polytypes.