Structural analysis of Y3Ba5Cu8O 19-δ high-Tc superconductor by ab initio density functional theory

Khosroabadi, H ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.physc.2013.11.010
  3. Abstract:
  4. 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 sum of its substructure blocks was found to be 0.00325 Ry. The phase separation could occur by absorbing this energy for example during the sample preparation procedure
  5. Keywords:
  6. Crystal structure ; Density functional theory ; Substructural blocks ; Y358 superconductor ; Ab initio density functional theories (DFT) ; Inversion symmetry ; Oxygen concentrations ; Oxygen content ; Sample preparation procedure ; Total energy ; Total energy calculation ; Calculations ; Oxygen ; Phase separation ; Superconductivity ; Superconducting materials
  7. Source: Physica C: Superconductivity and its Applications ; Volume 497 , 15 February , 2014 , 2014, Pages 84-88 ; ISSN: 09214534
  8. URL: http://www.sciencedirect.com/science/article/pii/S0921453413004589