Abstract
Anisotropic strain dependence of oxygen vacancy(OV) formation energy(Evac) was clarified in YBa2Cu3O7 using first principle calculation. Evac decreased with increase in tensile strain, and the effect strongly depended on crystallographic direction of strain. Anisotropy in strain dependence of Evac originated from variation of hybridization peak structure and significant atomic relaxation of Cu, which resulted from anisotropic bonding of CuO chain. Evac was small in the c-axis and b-axis in tensile strain case, showing that OV concentration was increased significantly by the c-axis and b-axis tensile strain. For OV suppression, elastic strain and lattice defects should be designed so as to decrease c-axis and b-axis tensile strain.
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