Crystallographic and Electronic Structure of the Sr3Sb2CoO9 Triple Perovskite

21st Latin American Symposium on Solid State Physics

González, W.^1,2 ; Cardona, R.^2 ; Téllez, D. A. Landínez^1 ; Roa-Rojas, J.^1

Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997, Bogotá DC, Colombia^1

Grupo de Estudios de Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997, Bogotá DC, Colombia^2

关键词: Ab initio calculations;    Exchange-correlation potential;    Generalized gradient approximations;    Perovskite structures;    Physical and chemical characteristics;    Rietveld refinement method;    Structural arrangement;    Triple perovskite;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/480/1/012022/pdf
DOI  :  10.1088/1742-6596/480/1/012022

来源: IOP

【 摘 要 】

Compounds The perovskites are materials with physical and chemical characteristics that make them optimal for application in the technological and scientist. When the ideal formula of perovskite ABO3is modified by introducing a special structural arrangement can get to get triple perovskites, which correspond to the formula A3B2B'O9. In this work we report the synthesis process and the study of electronic structure and crystal Sr3Sb2CoO9new triple perovskite. From the experiments of X-ray Diffraction and the application of the Rietveld refinement method was revealed that the system crystallizes in a perovskite structure with a characteristic triple given by the space group Immm (#71) and lattice parameters a=9.791(9) A, b=5.656(7) A and c=16.957(8) A. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system by using the Quantum EXPRESSO code. The exchange-correlation potential was treated using the Generalized Gradient Approximation (GGA). All calculations were carried-out using spin polarization.