The electronic structure of Pb2MoO5: First-principles DFT calculations and X-ray spectroscopy measurements

• The Pb2MoO5 single crystal was obtained by the LTG Cz technique.
• The electronic structure of Pb2MoO5 was explored by XPS and XES.
• The Pb2MoO5(201̅) cleaved surface is stable in reference to the 3.0 keV Ar+ ion-irradiation.
• The band structure of Pb2MoO5 was obtained employing the FP-LAPW method.
• The O 2p states contribute predominantly at the top and in the central portions of the valence band.

The electronic structure of lanarkite-type Pb2MoO5 was explored by experimental and theoretical methods. The XPS and XES measurements were carried out at the cleaved atomic-smooth (201̅) surface prepared from the Pb2MoO5 crystal grown by the LTG Cz technique. The ab initio calculations of total and partial densities of states of the atoms constituting Pb2MoO5 were obtained employing the full potential linearized augmented plane wave (FP-LAPW) method. The principal contributors to the valence band of Pb2MoO5 are the O 2p states which contribute predominantly at the top and in the central portions of the valence band. The Pb 6s and Mo 4d states are among other principal contributors: their main contributions occur at the bottom and in the central portion of the valence band, respectively. Our FP-LAPW data reveal that the Pb2MoO5 compound is an indirect-gap material: the valence band maximum and conduction band minimum occur at the X and M points, respectively. The XPS core-level and valence-band spectra were measured for pristine and Ar+ ion-irradiated Pb2MoO5(201̅) surfaces and the measurements reveal high chemical stability of the Pb2MoO5(201̅) cleaved surface in reference to the 3.0 keV Ar+ ion-irradiation.

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