S 53 Shein, I. R. Elastic and electronic properties and stability of SrThO3, SrZrO3 and ThO2 from first principles [Текст] / I. R. Shein, K. I. Shein, A. L. Ivanovskii // Journal of Nuclear Materials. - 2007. - Vol. 361, № 1. - С. 69-77. - Bibliogr. : p. 76-77 (54 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ТОРИЙ -- СТРОНЦИЙ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ Аннотация: 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 Полный текст |