First Principles Investigation of 47Ti and 17O Nuclear Quadrupole Interactions in the Rutile and Anatase Phases of TiO2

ORAL

Abstract

Using the First Principles Hartree-Fock Cluster procedure, electronic structures of rutile and anatase phases of TiO$_{2}$ have been investigated and utilized to calculate the nuclear quadrupole interaction (NQI) parameters for $^{47}$Ti and $^{17}$O in both systems. For the rutile phase, the NQI coupling constants (e$^{2}$qQ) and asymmetry parameters $\eta $ are found to be in reasonable agreement with experiment for both nuclei, especially the sign of e$^{2}$qQ for $^{17}$O. Experimental results are awaited for the NQI parameters in anatase to compare with our predictions, $\eta $ for $^{47}$Ti vanishing due to local axial symmetry. (*) Current Address: Dept. of Physics, Uppsala University, Sweden (**) Also: Dept. of Physics, University of Central Florida, Orlando, Florida.

*Supported by NSF US-Nepal Program, UGC Nepal and Senior Fulbright Post-Doctoral Fellowship (S.B.)

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Authors

  • S. Byahut

    • Central Dept. of Physics, Tribhuvan University, Kathmandu, Nepal

  • Sudha Srinivas

    • Dept of Physics, Central Michigan University, Mount Pleasant, Michigan

  • Lee Chow

    • Dept. of Physics, Univ. of Central Florida, Orlando

  • Junho Jeong

  • R. H. Scheicher (*)

  • T. P. Das (**)

    • Dept. of Physics, SUNY at Albany, NY