Computational prediction and experimental confirmation of rhombohedral structures in Bi1.5CdM1.5O7 (M = Nb, Ta) pyrochlores

201714 citationsJournal Articlegold Open Access

Authors

Ganchimeg Perenlei · Institute for the Future

Peter C. Talbot · Institute for the Future

James D. Riches · Queensland University of Technology

José A. Alarco · Institute for the Future

Abstract

We present theoretical predictions for the electronic band and crystal structure of Bi1.5CdM1.5O7 (M = Nb, Ta) using DFT. The DFT calculated band gaps are in very good agreement with optical band gaps estimated from UV-Vis spectra.

Topics & Keywords

Nuclear materials and radiation effects Advanced Condensed Matter Physics Nuclear Materials and Properties

Publication Details

Published in: RSC Advances

Volume 7, Issue 26, pp. 15632-15643

DOI: 10.1039/c6ra27633d

Field-Weighted Citation Impact: 0.58

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Computational prediction and experimental confirmation of rhombohedral structures in Bi<sub>1.5</sub>CdM<sub>1.5</sub>O<sub>7</sub> (M = Nb, Ta) pyrochlores

Authors

Abstract

Topics & Keywords

Publication Details