Density Functional Theory Study on Magnetic character and Mn Crystal Field Split Levels in Mn-doped SnO Monolayer

Novel magneto-electrocatalyst Cr2CO2-MXene for boosting nitrogen reduction to ammonia

“…Different crystal field splitting will occur when the central metal atom is located in a different coordination polyhedron. 45 The split-wave density of states of d orbitals when the Cr atom is located in two coordination polyhedra is illustrated in Fig. 4 To analyze the coupling between the Cr atom and O atom, a bonding analysis of Cr-O was performed.…”