Structural relaxation and Jahn–Teller distortion of LaMnO3 (0 0 1) surface

We studied in detail the structural relaxation and Jahn–Teller distortion in LaMnO3 (0 0 1) surface of the orthorhombic phase by means of classical atomistic simulation. It is found that MnO2-terminated surface is more energetically favorable than LaO-terminated surface by 0.34 eV. The standard deviation of Mn–O bond lengths of MnO6 octahedra and Jahn–Teller distortion oscillate in LaMnO3 (0 0 1) surface. Our simulated atomic displacements in the surface are compared with some ab initio studies.