Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates

Meena, B.S.; Heda, N.L.; Mund, H. S.; Ahuja, B.L.

doi:10.1016/j.radphyschem.2015.08.002

Cited by 12 publications

(4 citation statements)

References 38 publications

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“…Therefore, we conclude that ZnMoO 4 contains more covalent character than CdMoO 4 . Such a trend (higher covalency in case of Zn environment than that in Cd environment) was also seen in zinc and cadmium tungstates . In case of zinc and cadmium tungstates , the amplitude of J ( p z / p F = 0) for zinc tungstate was found to be slightly higher than that of cadmium tungstate.…”

Section: Resultsmentioning

confidence: 60%

“…In case of zinc and cadmium tungstates , the amplitude of J ( p z / p F = 0) for zinc tungstate was found to be slightly higher than that of cadmium tungstate. This may be due to use of poor quality of basis sets of W within pseudopotential criteria , whereas in the present work we have used more accurate all‐electron Gaussian basis sets .…”

Section: Resultsmentioning

confidence: 82%

“…In both the molybdates the band gap computed using FP‐LAPW‐mBJ method is found to be in excellent agreement with the experimental data. In our earlier work, the mBJ method was also found to be successful in predicting the energy band gaps in case of tungstates (ZnWO 4 and CdWO 4 ) . For the atoms Zn1, Zn2, Zn3, Mo1, Mo2, Mo3, and O1–O12, the projected and total DOS of ZnMoO 4 using FP‐LPAW‐PBEsol are presented in the Fig.…”

Section: Resultsmentioning

confidence: 95%

“…Buryi et al have studied the origin and properties of electron and holes trapping in α‐ZnMoO 4 scintillator after X‐ray irradiation. Using 20 Ci 137 Cs Compton spectrometer, Meena et al have reported Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates. Although several authors have reported electronic structure of ZnMoO 4 and CdMoO 4 , still more accurate electronic properties are awaited.…”

Section: Introductionmentioning

confidence: 99%

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

Sharma

Mund

Kumar

et al. 2016

Phys. Status Solidi B

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We report first‐ever Compton profiles of ZnMoO4 and CdMoO4 measured using photons of 661.65 keV emitted by 20 Ci 137Cs γ‐ray source. To interpret the experimental momentum densities, we have also computed the electronic properties which include band structure, density of states (DOS), electron momentum density, Mulliken's population (MP), and anisotropy in Compton profiles using linear combination of atomic orbitals (LCAO) scheme with density functional theory. In addition, more accurate energy bands and DOS have been computed using full‐potential linearized augmented plane wave method with modified Becke–Johnson potential (FP‐LAPW‐mBJ). The band gap values of ZnMoO4 and CdMoO4 calculated using FP‐LAPW‐mBJ approximation were found to be close to available experimental data. It is seen that momentum densities computed using LCAO scheme with PBEsol approximation gives a better agreement with the present measurements than other DFT approximations considered in the present work. On the basis of equal‐valence‐electron‐density profiles, it is seen that ZnMoO4 has more covalent nature than CdMoO4 which is in tune with the present integrated DOS and Mulliken's population data.

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Section: Resultsmentioning

confidence: 60%

Section: Resultsmentioning

confidence: 82%

Section: Resultsmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

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