First‐principles study of electronic structures of CdMoO₄ crystal containing F‐type color centers

Abstract

The electronic structures of the CdMoO4 crystal containing F‐type color centers are studied within the framework of the fully relativistic self‐consistent Dirac–Slater theory, using a numerically discrete variation (DV‐Xα) method. It is concluded from the calculated results that the F and F+ color centers have donor energy levels in the band gap and the optical transition energies are 1.761 eV and 1.941 eV, which correspond to the 706 nm and 640 nm red absorption bands, respectively. So the CdMoO4 crystal should exhibit a blue‐green color. It is predicted that the 650–750 nm absorption bands and the bluish green color originate from the F and F+ color centers in the CdMoO4 crystal. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

One-step hydrothermal fabrication and enhancement of the photocatalytic performance of CdMoO4/CdS hybrid materials

“…Cadmium molybdate (CdMoO 4 ) is an interesting semiconductor with a scheelite type structure due to its excellent optical and chemical properties, as well as its exotic electronic structure. [11][12][13][14][15][16] The studies of CdMoO 4 usually focus on electronic excitation with vacuum ultraviolet synchrotron radiation, pressure-induced phase transformation, and spin-lattice relaxation. 15,[17][18][19][20] Recently, the photocatalytic performances of CdMoO 4 have also been well studied for its superior UV photocatalysis performance.…”

Study on electron momentum density of zinc and cadmium molybdates: First principles calculations and Compton spectroscopy

“…Further, using VUV synchrotron radiations, Mikhailik et al have studied optical and luminescence response of ZnMoO 4 . The electronic structure of Mn +2 :CdMoO 4 and CdMoO 4 crystals containing F‐type color centers have been reported by Wang et al using fully relativistic self‐consistent Dirac‐Slater theory. Using synchrotron radiations, Fujita et al have measured the polarized spectra of scheelite structured CdMoO 4 single crystals and wolframite structured CdWO 4 in the energy range 3–30 eV.…”

Morphological Transformation Network of Nanoparticles via DFT Simulations

“…Madhusudan et al used a plane-wave method with the PBE functional to describe the electronic structure of CdMoO 4 , in order to assist in the explanation of its photocatalytic activity. Wang et al performed a molecular-cluster model within the framework of the fully relativistic self-consistent Dirac–Slater theory to study CdMoO 4 . They observed new absorption bands when F-type centers were added to the structure.…”