Title of article :
First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1−yFeyO3−δ perovskites
Author/Authors :
Kotomin، نويسنده , , E.A. and Mastrikov، نويسنده , , Yu. A. and Kuklja، نويسنده , , M.M. and Merkle، نويسنده , , R. and Roytburd، نويسنده , , Jeanette A. M. Maier، نويسنده , , J.، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2011
Abstract :
First-principles supercell calculations of oxygen vacancies in the Ba0.5Sr0.5Co1−yFeyO3−δ (BSCF) perovskites are presented. The density of states is determined for different iron content and oxygen vacancy concentrations, and the characteristic differences for Co and Fe are discussed. We analyze the dependences of the defect (oxygen vacancy) formation and migration energies on the Fe content and compare the calculated properties with those of related LaCoO3 and LaFeO3 perovskites.
Keywords :
Solid oxide fuel cell SOFC , Oxygen permeation , oxygen diffusion , ionic conductivity , Density of states (DOS) , Defect model
Journal title :
Solid State Ionics
Journal title :
Solid State Ionics
