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Metal-insulator transition in rutile-based VO 2
We present a detailed description for the metal-insulator transition in paramagnetic ${\mathrm{VO}}_{2}$. Based on recent experimental data we show the importance of multiorbital electron-electron
Backbone-induced semiconducting behavior in short DNA wires
This model provides a correct description of the molecular resonances which determine the quasi-linear part of the current out of the gap region and is in a good agreement with the recent finding of semiconducting behavior in short poly(G)-poly(C) DNA oligomers.
Orbital-selective insulator-metal transition in V 2 O 3 under external pressure
We present a detailed account of the physics of vanadium sesquioxide $({\mathrm{V}}_{2}{\mathrm{O}}_{3})$, a benchmark system for studying correlation-induced metal-insulator transition(s). Based on
Orbital-spin order and the origin of structural distortion in MgTi2O4
We analyze electronic, magnetic, and structural properties of the spinel compound MgTi$_2$O$_4$ using the local density approximation+U method. We show how MgTi$_2$O$_4$ undergoes to a canted
Orbital Kondo effect in CrO2: a combined local-spin-density-approximation dynamical-mean-field-theory study.
This work presents results based on a combination of the actual band structure with dynamical-mean-field theory for the multiorbital case, which has broad applications for the detailed first-principles investigation of other transition metal oxide-based half-metallic ferromagnets.
Orbital switching and the first-order insulator-metal transition in paramagnetic V2O3.
It is shown how the abrupt pressure driven MIT is understood in a new picture: a pressure-induced decrease of the trigonal distortion within the strong correlation scenario (which is not obtained within LDA).
Evidence of hot and cold spots on the Fermi surface of LiFeAs
Angle-resolved photoemission spectroscopy (ARPES) is used to study the energy and momentum dependence of the inelastic scattering rates and the mass renormalization of charge carriers in LiFeAs at
Orbital correlations in the ferromagnetic half-metal CrO 2
We deduce a model relevant for the description of the ferromagnetic half-metal chromium dioxide $({\mathrm{CrO}}_{2}),$ widely used in magnetic recording technology. The model describes the effect of
A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study
We study the changes in electrodynamic responses due to Li insertion into layered α-MoO3. We compute electronic and dielectric properties, including the optical conductivity response of pure and