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Electronic Structure of Molybdenum Dioxide Calculated by the X α Method
Author(s) -
Sasaki T. A.,
Soga T.,
Adachi H.
Publication year - 1982
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221130228
Subject(s) - photoionization , binding energy , x ray photoelectron spectroscopy , electronic structure , molybdenum , rutile , atomic physics , spectral line , cluster (spacecraft) , density of states , spectroscopy , materials science , analytical chemistry (journal) , electronic band structure , chemistry , physics , condensed matter physics , ionization , computational chemistry , nuclear magnetic resonance , inorganic chemistry , ion , organic chemistry , astronomy , quantum mechanics , computer science , programming language , chromatography
The discrete variational‐X α method employing a [Mo 2 O 10 ] 12− cluster is applied to electronic‐structure and density of states calculations of rutile family MoO 2 . Level profiles obtained are generally in good agreement with the optical conductivity data and observations by photoelectron spectroscopy. The splitting of the Mo 4d predominant levels just below the E F level is attributed to the formation of a partially filled Mo‐O(π*) type band which is lower in the binding energy by ≈ 0.7 eV than the completely filled Mo‐Mo(σ) type level or the nonbonding Mo 4d orbital, consistent with a recent UPS measurement. Intensity analyses of the XPS spectra indicate that the O 2p and Mo 4d predominant regions are substantially underestimated if the atomic‐subshell photoionization cross‐section is used.