Related papers: Tight-Binding Theory of Manganese and Iron Oxides
A new tight-binding total energy method, which has been shown to accurately predict ground state properties of transition and noble metals, is applied to Manganese, the element with the most complex ground state structure among the $d$…
Scanning tunnelling microscopy and density functional theory studies of manganese chains adsorbed on Cu$_2$N/Cu (100) reveal an unsuspected electronic edge state at $\sim 1$ eV above the Fermi energy. This Tamm-like state is strongly…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…
We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candidate, and aside from a small minority-spin pocket observed…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
A twist between two systems offers the possibility to drastically change the underlying physical properties. To that end, we study the bandstructure of twisted moir\'e potentials in detail. At sets of commensurate twisting angles, the low…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
A model of chemical bonding between ions in manganites involving covalent one-electron $\sigma$ bonding is suggested. The covalent one-electron $\sigma$ bonding gives rise to a strongly correlated state of electrons resulting from the…
In frames of a rather conventional cluster approach, which combines the crystal field and the ligand field models we have considered different charge transfer (CT) states and O 2p-Mn 3d CT transitions in MnO$_{6}^{9-}$ octahedra. The…
Cobalt and manganese ions are implanted into SiO$_2$ over a wide range of concentrations. For low concentrations, the Co atoms occupy interstitial locations, coordinated with oxygen, while metallic Co clusters form at higher implantation…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
The electronic structure of magnetic lanthanide atoms is fascinating from a fundamental perspective. They have electrons in a submerged open 4f shell lying beneath a filled 6s shell with strong relativistic correlations leading to a large…
The electronic properties of many transition metal oxide systems require new ideas concerning the behaviour of electrons in solids for their explanation. A recent example, subsequent to that of cuprate superconductors, is of rare earth…