First‐principles study of the electronic structures and absorption spectra for the PbMoO₄ crystal with lead vacancy

Abstract

The electronic structures and absorption spectra for the perfect PbMoO4 crystal and the crystal containing lead vacancy $ {\rm V}^{2-}_{\rm Pb} $ with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO4 crystal containing $ {\rm V}^{2-}_{\rm Pb} $ exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 nm) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 nm absorption bands are related to the existence of $ {\rm V}^{2-}_{\rm Pb} $ in the PbMoO4 crystal. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Exciton transition and electronic structure of PbMoO4 crystals studied by polarized light

“…This is incompatible with the experimental result on PbWO 4 , where the exciton transition due to the intra‐cationic excitation in Pb ions is obviously observed 18. Recently the electronic structure of PbMoO 4 has been carried out by a density functional theory using CASTEP code 26. The calculation shows the optical anisotropy of the fundamental absorption edge, that is, the absorption is stronger for E $\parallel$ a than for E $\parallel$ c .…”

“…In Ref. 26, however, the partial density of states (PDOS) of the constituent atoms are not presented except for O 2p state. The information on the contribution of each atom is desired to discuss the origin of the structures in the optical spectra.…”

“…This value is in between the calculated band gap energies for clusters [Pb(MoO 4 ) 4 ] 6− and [Pb 9 Mo 10 O 68 ] 58− . For reference, the calculated band gap energies by the LAPW method 10 and by the CASTEP code 26 are 2.59 and 4.5 eV, respectively.…”

First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4

“…PbMoO 4 has been the subject of great research interest both experimentally [1][2][3][4][5][6][7][8] and theoretically [9][10][11][12][13] due to its wide applications such as acousto-optic light deflectors, modulators, adjustable filters, surface acoustic wave devices, ionic conductors, and low-temperature scintillators, and its superior properties such as high acousto-optic light figure of merit, low optical loss in the region 420-3900 nm, and good mechanical impedance for acoustic matching ( [14][15][16][17] and the references therein).…”

Polarization dependence of the fundamental absorption edge and the Urbach rule in PbMoO4 crystals

“…This material also attracts attention because of its great potential to be used as an effective cryogenic detector for double β decay experiments 3. Therefore, the optical absorption 4–10 and the luminescence properties 4, 6, 11, 12 have been studied by many researchers.…”