X-ray absorption study of the Fe and Mo valence states in Sr2FeMoO6

Many-body effects and non-local charge fluctuations in the double perovskite Sr2FeMoO6

“…In a rst ionic approximation, the transition metals ions in Sr 2 FeMoO 6 are in a 3d 5 4d 1 state. 22 The ground state is expanded in terms of 3d 5+n L n+m 4d 1+m covalently mixed congurations, where L denotes a symmetry-adapted O 2p ligand hole. All the possible charge transfer congurations are included explicitly in the ground state expansion.…”

“…These parameters follow the expected chemical trend, 17,18 and are consistent with those in related compounds. [22][23][24] The calculation of the different spectral weights is performed in three steps. First, the Hamiltonian matrixĤ is diagonalized to obtain the ground state |j 0 i.…”

Bulk-sensitive Mo 4d electronic structure of Sr2FeMoO6probed by high-energy Mo L3resonant photoemission

“…where the first term corresponds to the core Mo 2p electrons with energy E 2p , the second term describes the valence Mo 4d electrons with energy E 4d , and the third term relates to the continuum f electrons with energy E f . The Mott-Hubbard repulsion between the Mo 4d electrons was not considered because Sr 2 FeMoO 6 is a 4d 1 compound [23,24]. The Fe 3d and O 2p electrons were not considered because the resonant photoemission involves a Mo 2p core level and it is, thus, a local process.…”