Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder.

Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges - enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals.

Orbital-selective Mottness in layered iron oxychalcogenides: the case of Na2Fe2OSe2.

Using a combination of local density approximation and dynamical mean-field theory calculations, we explore the correlated electronic structure of a member of the layered iron oxychalcogenides group, Na2Fe2OSe2. We find that the parent compound is a multi-orbital Mott insulator. Surprisingly, and somewhat reminiscently of the underdoped high-Tc cuprate scenario, carrier localization is found to persist upon hole doping because the chemical potential lies in a gap structure with almost vanishing density of states. On the other hand, in remarkable contrast, electron doping drives an orbital-selective metallic phase with coexisting pseudogapped (Mott-localized) and itinerant carriers. These remarkably contrasting behaviors in a single system thus stem from drastic electronic reconstruction caused by large-scale transfer of dynamical spectral weight involving states with distinct orbital character at low energies, fitting the oxychalcogenides neatly into the increasingly visible pattern for Fe-based systems of having orbital-selective Mott phases. We detail the implications that follow from our analysis, and discuss the nature and symmetries of the superconductive states that may arise upon appropriately doping or pressurizing Na2Fe2OSe2.

Theory of multiband superconductivity in iron pnictides.

The precise nature of unconventional superconductivity (SC) in iron pnictides is presently a hotly debated issue. Here, using insights from normal state electronic structure and symmetry arguments, we show how an unconventional SC emerges from the bad metal "normal" state. Short-ranged, multiband spin and charge correlations generate nodeless SC in the active planar dxz,yz bands, and an interband proximity effect induces out-of-plane gap nodes in the passive d3z2-r2 band. While very good quantitative agreement with various key observations in the SC state and reconciliation with NMR and penetration depth data in the same picture are particularly attractive features of our proposal, clinching evidence would be an experimental confirmation of c-axis nodes in future work.

GdI2: a new ferromagnetic excitonic solid?

The two-dimensional, colossal magnetoresistive system GdI2 develops an unusual metallic state below its ferromagnetic transition and becomes insulating at low temperatures. We argue that this geometrically frustrated, correlated poor metal is a possible candidate for a ferromagnetic excitonic liquid. The renormalized Fermi surface supports a further breaking of symmetry to a charge-ordered, excitonic solid ground state at lower temperatures via order by disorder mechanism. Several experimental predictions are made to investigate this unique orbitally correlated ground state.

Orbital switching and the first-order insulator-metal transition in paramagnetic V2O3.

The first-order metal-insulator transition (MIT) in paramagnetic V2O3 is studied within the ab initio scheme LDA+DMFT, which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=6.0 eV, we show 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). We find good quantitative agreement with (i) switch of the orbital occupation of (a(1g),e(pi)(g1),e(pi)(g2)) and the spin state S=1 across the MIT, (ii) thermodynamics and dc resistivity, and (iii) the one-electron spectral function, within this new scenario.

Orbital Kondo effect in CrO2: a combined local-spin-density-approximation dynamical-mean-field-theory study.

Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of CrO2, we present results based on a combination of the actual band structure with dynamical-mean-field theory for the multiorbital case. In striking contrast to LSDA(+U) and model many-body approaches, much better semiquantitative agreement with (i) recent photoemission results, (ii) domain of applicability of the half-metal concept, and (iii) thermodynamic and dc transport data is obtained within a single picture. Our approach has broad applications for the detailed first-principles investigation of other transition metal oxide-based half-metallic ferromagnets.