Effect of point defects on lattice constant in MgO thin film deposited on silicon(0 0 1) substrate: Ab initio method approach using ABINIT code

摘要

Epitaxial magnesium oxide (MgO) thin films prepared on Si(0 0 1) substrates revealed the contraction of its lattice constants along both out-of-plane and in-plane directions. X-ray Diffraction (XRD) verified the epitaxial growth with the relation of MgO(1 0 0) parallel to Si(1 0 0) [cubic on cubic growth] with large lattice misfit of ~22% instead of the relation of MgO(1 1 0) parallel to Si(1 0 0) [45°rotation growth] with lattice mismatch of ~9%. Although the domain epitaxy explaining the cubic on cubic growth is preferred in terms of crystallography, structural stability is not considered in the concept of the domain epitaxy. In order to explain the contraction of lattice constant from point of view of structural stability, ab initio method was used to evaluate all-electron total energy, and optimal lattice constant was estimated with point defects in the MgO structure.