Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

Miao Zhenzhen¹, Cao Can², Zhang Bei¹, Duan Haiming^{1, †}, Long Mengqiu^{1, 2, ‡}

Spin density for single TM substitutionally doped DNT systems. Top and side views of (a) Sc-DNT, (b) Ti-DNT, (c) V-DNT, (d) Cr-DNT, (e) Mn-DNT, (f) Fe-DNT, (g) Co-DNT, (h) Ni-DNT. Yellow and blue represent spin-up and spin-down, respectively. The isosurface is taken as 0.0002 e/Å³ for panel (a); and 0.01 e/Å³ for panels (b)–(h).