NDLI: Electronic structure of oxygen-related defects in PbWO4 and CaMoO4 crystals

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Electronic structure of oxygen-related defects in PbWO4 and CaMoO4 crystals

Content Provider	Semantic Scholar
Author	Abraham, Yonas Holzwarth, Natalie Williams, Roger Matthews, Glenn E. Tackett, Alan R.
Copyright Year	2001
Abstract	Several types of defect structures in PbWO 4 and CaMoO 4 are studied within the framework of density functional theory. While PbWO 4 is currently of greater technological interest, we were able to carry out more extensivecalculations for CaMoO 4 , including lattice relaxation, large simulation cells, and more complicated defects. The structural and chemical similarity of the two materials suggests that their defect properties may also he similar. The electronic structure of isolated oxygen vacancies, oxygen and Pb or Ca double vacancies, and substitutional Y are modeled using a supercell approximation. We find that the main effect of oxygen vacancies in PbWO 4 and CaMoO 4 is the introduction of states of W or Mo d character into the band gap. The energies of these defect states are very sensitive to their occupancy. An isolated O vacancy produces a doubly occupied defect state below the conduction band. Removing charge from this defect state lowers its energy and causes additional states of W or Mo d character to move into the band gap. Large supercell simulations for the Ca and O double vacancy in an unrelaxed or slightly relaxed structure produce an unstable electronic structure suggesting the possibility of more extensive lattice distortion. In addition, we also present preliminary results of simulations of interstitial oxygen atoms in CaMoO 4 . finding a relatively stable configuration with the interstitial O forming a weak bond between two MoO 4 clusters.
File Format	PDF HTM / HTML
DOI	10.1103/PhysRevB.64.245109
Volume Number	64
Alternate Webpage(s)	http://users.wfu.edu/natalie/papers/ovacancy/prb.pdf
Alternate Webpage(s)	https://doi.org/10.1103/PhysRevB.64.245109
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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