Figure. 3
(Color Online) WSSe-X Adsorbed System: (a) d-Orbital projected density of states of transition metal elements (X) and W atom. Thin-line shaded plots show respective d-orbitals \(\left(d_{xz,\;yz},\;d_{x^{\mathit2}-y^{\mathit2},\;\;xy},\;\mathrm{and}\;d_{z^{\mathit2}}\right)\) of W atoms. Pink-colored horizontal dashed lines show the exchange energy within the d xz and d yz orbitals (∆E exc). The asterisks ‘ ** ’ denote the antibonding d xz, yz states of host W atom. (b)-(e) Spin density iso-surface plots. Green and cyan colors represent positive and negative spin states. The isosurface value is set to 6E-4 e/Borh3. Note that states below Fermi energy in PDOS plots in (a) are to be related to the spin-density plots (b) –(f).
