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Structural analysis of Y3Ba5Cu8O 19-δ high-Tc superconductor by ab initio density functional theory
, Article Physica C: Superconductivity and its Applications ; Volume 497 , 15 February , 2014 , 2014, Pages 84-88 ; ISSN: 09214534 ; Rasti, M ; Akhavan, M ; Sharif University of Technology
Abstract
The details of the crystal structure of the recently discovered Y 3Ba5Cu8O18+δ (Y358) superconductor have been determined by ab initio density functional theory. Total energy calculation has been performed for three different suggested structures with different oxygen content. The structure with a center of inversion symmetry and the highest oxygen concentration has the lowest total energy. Thus, it is the best choice for the Y358 crystal structure. By investigating the detailed structure, it is seen that this compound is arranged either of YBa2Cu3O7 and YBaCu2O 5 or YBaCu2O5 and BaCuO2 substructural blocks in the c direction. The difference between the total energy of Y358 compound and the...