A Band Theory Perspective on Molecular Orbitals in Complex Oxides

Polarons in Complex Oxides and Molecular Nanowires

There is a growing understanding that transport properties of complex oxides and individual molecules are dominated by polaron physics. In superconducting oxides the long-range Fröhlich and short-range JahnTeller electron-phonon interactions bind carriers into real space pairs small bipolarons with surprisingly low mass but sufficient binding energy, while the long-range Coulomb repulsion keeps...

Band-gap engineering via local environment in complex oxides

We examine band-structure engineering in extremely tetragonal ferroelectric perovskites (ABO3) to make these materials suitable for photovoltaic applications. Using first-principles calculations, we study how B-site ordering, lattice strain, cation identity, and oxygen octahedral cage tilts affect the energies and the compositions of the valence and conduction bands. We find that extreme tetrag...

Unit - I Lesson 1 Theory of Atomic and Molecular Orbitals

Role of Orbitals in Manganese Oxides - Ordering and Fluctuation

We study the manganese oxides from the viewpoint of the strongly correlated doped Mott insulator. The magnetic ordering and the charge transport are governed by the orbital degrees of freedom, and their dimensionality is controlled by the anisotropic transfer integrals between the eg orbitals. As x increases the magnetic structure is predicted to change as A → F → A → C → G ( F : ferromagnet, A...

Molecular Orbitals and Microsymmetry

G R O U P theory tells us the conditions under which an energy level is invariant under changes of the co-ordinate system (rotations, etc.) which do not change the physical properties of the electron system considered. Thus, the (2L + l)-fold degeneracy of multiplet terms and (21 + l)-fold degeneracy of orbitals is closely connected with the assumption of spherical symmetry, surrounding a gaseo...