Structural, electronic and hyperfine characterization of pure and Ta-doped ZrSi O4
Abstract
The electronic structure of pure and Ta-doped ZrSi O4 in the tetragonal I 41/a m d phase with and without defects has been studied using the ab initio full-potential linear augmented plane wave plus local orbitals method. From the determined charge densities, the electric field gradient tensor at native Zr sites and at Ta impurities localized on cation sites of ZrSi O4 were derived and compared to experimental data obtained using hyperfine techniques. The effects of the Ta probe atom, including its different charge states on the lattice, are investigated. In addition, different types of defects, such as O or Si vacancies, Ta replacing Si, and Ta enclosed in microstructures of Si O2 phases, are examined. The combination of experiments and theory enables us to identify the different interactions observed in Ta-doped ZrSi O4 and to elucidate the role played by different defects.
- Publication:
-
Physical Review B
- Pub Date:
- February 2015
- DOI:
- 10.1103/PhysRevB.91.085129
- Bibcode:
- 2015PhRvB..91h5129A
- Keywords:
-
- 71.15.-m;
- 76.80.+y;
- 71.15.Mb;
- 71.20.Nr;
- Methods of electronic structure calculations;
- Mossbauer effect;
- other gamma-ray spectroscopy;
- Density functional theory local density approximation gradient and other corrections;
- Semiconductor compounds