Fig. 5: Site geometry and plots of the partial density of states (PDOS).
From: Unusual solute segregation phenomenon in coherent twin boundaries
a Atomic arrangement of atoms at the {10\(\overline 1\)1} CTB. Atoms labeled C show the compression site, and E denotes the expansion site. The orange and blue colors are used to denote atoms in different layers along [1\(\overline 2\)10]. b–e PDOS for the cases where solute atoms segregated into the compression site or extension site of {10\(\overline 1\)1} CTB: b Bi segregation with 20% occupancy, c Bi segregation with 100% occupancy, d Gd segregation with 100% occupancy, and e Zn segregation with 100% occupancy. The energies of states have been adjusted so that the Fermi level sits at 0 eV. The unit of PDOS in (b–e) is an arbitrary unit (a. u.).
