Figure 2.

Structural properties, DOSs with Mn contributions, and key orbitals involved in spin/charge transitions for Mn:CsPbCl₃. (a) ⁶Mn²⁺:CsPbCl₃ first coordination sphere with distances in Å and spin moments from Mulliken population analysis. Orange spheres represent Mn atoms, purple ones chloride atoms; species outside the Mn first coordination shell are transparent. (b) Total (gray) and manganese (blue) DOS (with negative/positive spin differentiation) for ⁶Mn²⁺:CsPbCl₃ computed at the PBE0 level of theory, with Mn active molecular orbitals labeled. The dashed vertical bar represents the Fermi level. (c) Isodensity plots of orbitals involved in spin/charge transitions for occupied e_g* (↑) and unoccupied t_2g* (↓) single-particle states of ⁶Mn²⁺:CsPbCl₃. (d) ⁴Mn²⁺:CsPbCl₃ first coordination sphere. (e) Total (gray) and manganese (blue) DOS for ⁴Mn²⁺:CsPbCl₃. (f) Isodensity plot of orbitals involved in spin/charge transitions for unoccupied e_g* (↑)and occupied t_2g* (↓) single-particle states of ⁴Mn²⁺:CsPbCl₃. (g) ⁵Mn³⁺:CsPbCl₃ first coordination sphere. (h) Total (gray) and manganese (blue) DOS for ⁵Mn³⁺:CsPbCl₃. (i) Isodensity plot of orbitals involved in spin/charge transitions for unoccupied e_g* (↑) single-particle state of ⁵Mn³⁺:CsPbCl₃.