Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1569595 | Journal of Nuclear Materials | 2007 | 9 Pages |
Abstract
First-principle calculations in the framework of the full-potential linearized-augmented-plane-wave method (FLAPW, as implemented into the WIEN-2k code) have been performed to understand the structural, elastic, cohesive and electronic properties of the meta-stable cubic strontium thorate SrThO3. The optimized lattice parameters, elastic parameters, formation energies, densities of states, band structures and charge density distributions are obtained and discussed in comparison with those of cubic SrZrO3 and ThO2.
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Authors
I.R. Shein, K.I. Shein, A.L. Ivanovskii,