Related Experiment Video
Updated: Jun 20, 2026

Atomically Defined Templates for Epitaxial Growth of Complex Oxide Thin Films
Published on: December 4, 2014
DFT plane wave calculations of the atomic and electronic structure of LaMnO3 (001) surface
E A Kotomin1, R A Evarestov, Yu A Mastrikov
1Max Planck Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany. kotomin@fkf.mpg.de
Abstract:
We present the results of ab initio DFT plane wave periodic structure calculations of the LaMnO3 (001) surface. The effects related to three different kinds of pseudopotentials, the slab thickness, magnetic ordering, and surface relaxation are studied and discussed. The antiferromagnetic surface lowest in energy (that is, the spins on Mn ions are parallel in basal plane and antiparallel from plane to plane) has a considerable atomic relaxation up to the fourth plane from the surface. The calculated (Bader) effective charges and the electronic density maps demonstrate a considerable reduction of the Mn atom ionicity on the surface accompanied by a covalent contribution to the Mn-O bonding.
Related Concept Videos
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Atomic Orbitals
Determination of Crystal Structures
Imperfections in Crystal Structure: Point, Line and Plane Defects
Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers: n, l, ml, and...
Newman Projections
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as conformers.

