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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., Comment: 7 pages, 6 figures; regular paper

Unusual metallic states involving breakdown of the standard Fermi-liquid picture of long-lived quasiparticles in well-defined band states emerge at low temperatures near correlation-driven Mott transitions. Prominent examples are ill-understood metallic states in $d$- and $f$-band compounds near Mott-like transitions. Finding of superconductivity in solid O$_{2}$ on the border of an insulator-metal transition at high pressures close to 96~GPa is thus truly remarkable. Neither the insulator-metal transition nor superconductivity are understood satisfactorily. Here, we undertake a first step in this direction by focussing on the pressure-driven insulator-metal transition using a combination of first-principles density-functional and many-body calculations. We report a striking result: the finding of an orbital-selective Mott transition in a pure $p$-band elemental system. We apply our theory to understand extant structural and transport data across the transition, and make a specific two-fluid prediction that is open to future test. Based thereupon, we propose a novel scenario where soft multiband modes built from microscopically coexisting itinerant and localized electronic states are natural candidates for the pairing glue in pressurized O$_{2}$., Comment: 8 pages, 6 figures

Whether the newly discovered KxFe2-ySe2 systems are doped Mott or band insulators is key to how superconductivity emerges at lower temperature. With extant theoretical studies supporting conflicting scenarios, a more realistic approach is urgently called for. Here, we use LDA+DMFT to study this issue in KxFe2-ySe2. We find that the undoped KFe1.6Se2 system is a new kind of Mott-Kondo insulator (MKI). Electron doping this MKI drives a Mott transition to an orbital-selective non-Fermi liquid metal. Good agreement with spectral and transport responses supports our view, implying that superconductivity arises from a doped Mott insulator, as in the high-Tc cuprates., Comment: 4 pages, 5 figures

The two-dimensional, colossal magnetoresistive system GdI_2 develops an unusual metallic state below its ferromagnetic transition and becomes insulating at low temperatures. It is argued 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., Comment: 4 pages, 4 figures, changed Fig. 1 with extended energy scale, added text and references, author list shortened

Understanding orbital ordered (OO) Mott insulating states lies at the heart of a consistent resolution of the colossal magneto-resistance (CMR) observed in manganites, where its melting induces a low-$T$ insulator-metal transition for $0.25 \le x\le 0.45$. Motivated thereby, we study the OO states in a planar model for bilayer manganites using DMFT and finite-size diagonalisation methods. We derive the correct OO ground states observed in manganites for $x=0,{1/2},{2/3},{3/4}$ in exact agreement with observations, including the charge-orbital-magnetic ordered stripe phases for $x>{1/2}$. These OO states are {\it exactly} shown to be associated with an ``alloy'' ordering of the $d_{3x^{2}-r^{2}}/d_{3y^{2}-r^{2}}$ orbitals on each $Mn^{3+}$ site., Comment: 4 pages, 3 figures

Motivated by recent structural data questioning the adequacy of the charge order (CO)/disorder picture for the Verwey transition (at T=T_V) in magnetite, we re-investigate this issue within a new theoretical picture. Using the state-of-the-art LDA+DMFT method, we show that the non-trivial interplay between the B-site octahedral distortions and strong, multi-orbital electronic correlations in the half-metallic state is a necessary ingredient for a proper quantitative understanding of the physical responses across T_V. While weak CO is found to have very small effects on the low-T spectral function, the low-T charge gap and the resistivity jump across T_V are quantitatively reproduced only upon inclusion of CO in LSDA+DMFT scheme. Our results strongly suggest that the Verwey transition is dominantly driven by multi-orbital electronic correlations with associated JT distortions on the B-sublattice, and constitutes a non-trivial advance in attempts to understand the physics of Fe3O4., Comment: 4 pages, 3 figures

There are two competing views of itinerant ferromagnetism, the first viewing ferromagnetism as resulting from the indirect coupling between local moments via the itinerant carrier dynamics, the so-called RKKY mechanism, while in the alternative picture, ferromagnetism results from the spin polarization of itinerant carriers by the strong atomic Hund interaction - the so-called double exchange (DE) scenario. Which view describes the ferromagnetism in diluted magnetic semiconductors, materials with promise for spintronic applications, is still unclear. Here, we describe the detailed physical response of the prototype material $Ga_{1-x}Mn_{x}As$ using a combination of first-principles bandstructure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations {\it and} intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by DE, in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunnelling microscopy (STM) and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration., Comment: 4 pages, 3 figures, submitted to PRL

We propose a model Hamiltonian for describing charge transport through short homogeneous double stranded DNA molecules. We show that the hybridization of the overlapping pi orbitals in the base-pair stack coupled to the backbone is sufficient to predict the existence of a gap in the nonequilibrium current-voltage characteristics with a minimal number of parameters. Our results are in a good agreement with the recent finding of semiconducting behavior in short poly(G)-poly(C) DNA oligomers. In particular, our model provides a correct description of the molecular resonances which determine the quasi-linear part of the current out of the gap region., Comment: 4 pages, 3 figures