2011/05/31 by Myung Joon Han, Michel van Veenendaal
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Electronic and Structural Properties of Oxides #Magnetic and transport properties of perovskites and related materials #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.84.125137
published as Phys. Rev. B 84, 125137 (2011) · Phys. Rev. B (in press)
arxiv created 2011/09/23 · openalex publication_date 2011/09/29 · arxiv updated 2011/10/03 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/30
First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO3 with a reduced coordination and under strain. From the slab calculation to simulate the [001] surface, it is found that d_3z2\ensuremath-r2 orbital occupation is significantly enhanced relative to d_x2\ensuremath-y2 occupation, owing to the reduced coordination along the perpendicular direction to the sample plane. Furthermore, the sign of the orbital polarization does not change under external strain. The results are discussed in comparison to the bulk and heterostructure cases, which sheds new light on the understanding of the available experimental data.