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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

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 several high symmetry points in the Brillouin zone. A strong and linear-in-energy scattering rate is observed for sections of the Fermi surface having predominantly Fe $3d_{xy/yz}$ orbital character on the inner hole and on electron pockets. We assign them to hot spots with marginal Fermi liquid character inducing high antiferromagnetic and pairing susceptibilities. The outer hole pocket, with Fe $3d_{xy}$ orbital character, has a reduced but still linear in energy scattering rate. Finally, we assign sections on the middle hole pockets with Fe $3d_{xz,yz}$ orbital character and on the electron pockets with Fe $3d_{xy}$ orbital character to cold spots because there we observe a quadratic-in-energy scattering rate with Fermi-liquid behavior. These cold spots prevail the transport properties. Our results indicate a strong $\it{momentum}$ dependence of the scattering rates. We also have indications that the scattering rates in correlated systems are fundamentally different from those in non-correlated materials because in the former the Pauli principle is not operative. We compare our results for the scattering rates with combined density functional plus dynamical mean-field theory calculations. The work provides a generic microscopic understanding of macroscopic properties of multiorbital unconventional superconductors., Comment: 6 pages, 2 figures

We present the results of structural and magnetic phase comparisons of the iron oxychalcogenides La$_{2}$O$_{2}$Fe$_{2}$O$M$$_{2}$ ($M$ = S, Se). Elastic neutron scattering reveals that $M$ = S and Se have similar nuclear structures at room and low temperatures. We find that both materials obtain antiferromagnetic ordering at a Neel temperature $T_{N}$ 90.1 $\pm$ 0.16 K and 107.2 $\pm$ 0.06 K for $M$= Se and S, respectively. The magnetic arrangements of $M$ = S, Se are obtained through Rietveld refinement. We find the order parameter exponent $\beta$ to be 0.129 $\pm$ 0.006 for $M$ = Se and 0.133 $\pm$ 0.007 for $M$ = S. Each of these values is near the Ising symmetry value of 1/8. This suggests that although lattice and electronic structural modifications result from chalcogen exchange, the nature of the magnetic interactions is similar in these materials.

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

We perform a combined experimental-theoretical study of the Fe-oxychalcogenides (FeO$\emph{Ch}$) series La$_{2}$O$_{2}$Fe$_{2}$O\emph{M}$_{2}$ (\emph{M}=S, Se), which is the latest among the Fe-based materials with the potential \ to show unconventional high-T$_{c}$ superconductivity (HTSC). A combination of incoherent Hubbard features in X-ray absorption (XAS) and resonant inelastic X-ray scattering (RIXS) spectra, as well as resitivity data, reveal that the parent FeO$\emph{Ch}$ are correlation-driven insulators. To uncover microscopics underlying these findings, we perform local density approximation-plus-dynamical mean field theory (LDA+DMFT) calculations that unravel a Mott-Kondo insulating state. Based upon good agreement between theory and a range of data, we propose that FeO$\emph{Ch}$ may constitute a new, ideal testing ground to explore HTSC arising from a strange metal proximate to a novel selective-Mott quantum criticality.

The twin issues of the nature of the normal state and competing order(s) in the iron arsenides are central to understanding their unconventional, high-Tc superconductivity. We use a combination of transport anisotropy measurements on detwinned Sr(Fe(1-x)Co(x))2As2 single crystals and local density approximation plus dynamical mean field theory (LDA + DMFT) calculations to revisit these issues. The peculiar resistivity anisotropy and its evolution with x are naturally interpreted in terms of an underlying orbital-selective Mott transition (OSMT) that gaps out the dxz or dyz states. Further, we use a Landau-Ginzburg approach using LDA + DMFT input to rationalize a wide range of anomalies seen up to optimal doping, providing strong evidence for secondary electronic nematic order. These findings suggest that strong dynamical fluctuations linked to a marginal quantum-critical point associated with this OSMT and a secondary electronic nematic order constitute an intrinsically electronic pairing mechanism for superconductivity in Fe arsenides., Comment: 9 pages, revtex4-1, published version

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 normal state of the recently discovered Iron Selenide (FeSe)-based superconductors shows a range of inexplicable features. Along with bad-metallic resistivity, characteristic pseudogap features and proximity to insulating states, reminiscent of the underdoped high-Tc cuprates, mark these systems as strongly correlated non-Fermi Liquid metals. Here, using the first-principles LDA+DMFT method, we show how strong multi-orbital correlation-induced orbital-selective Mott-like physics leads to an orthogonality catastrophe underpinning these inexplicable incoherent features. Excellent agreement with a range of resistivity and Seebeck data strongly support our proposal. We discuss pseudogap regime microscopically, along with implications for the nature of the instability at lower T, and propose that related systems could be of use in thermoelectric devices., Comment: 4 pages, 3 figures

$\alpha$-FeSe, a prototype iron-chalcogenide superconductor, shows clear signatures of a strange incoherent normal state. Motivated thereby, we use LDA+DMFT to show how strong multi-band correlations generate a low-energy pseudogap in the normal state, giving an incoherent metal in very good semi-quantitative agreement with observations. We interpret our results in terms of $\alpha$-FeSe being close to Mottness. A wide range of anomalous responses in the "normal" state are consistently explained, lending strong support for this view. Implications for superconductivity arising from such an anomalous state are touched upon., Comment: 4 pages, 4 figures, submitted to PRB

Observation of an anomalous temperature dependence of the spin susceptibility, along with a spin gap in NMR, in the quantum paramagnetic normal state of Iron Pnictides is a signature of an unusual metallic state. We argue that both these anomalous features are associated with a wide fluctuational regime dominated by dynamical, short-ranged and frustrated spin correlations in a strongly correlated metal. Using LDA+DMFT, we show that both these features can be quantitatively undertstood in the doped Fe-pnictides. We argue that such spin correlations naturally arise in a Mottness scenario, where an effective, dualistic description involves coexisting renormalized quasiparticles and effectively localized moments, arising from the same set of d bands., Comment: 4 pages, 2 eps figures, submitted to PRB

Magnetic fluctuations in an unconventional superconductor (U-SC) can distinguish between distinct proposals for the symmetry of the order parameter. Motivated thereby, we undertake a study magnetic fluctuations in Iron pnictides, tracking their evolution from the incoherent normal, pseudogapped metal, to the U-SC state. Within our proposal of extended-s-plus s_{xy} inplane gap with proximity-induced out-of-plane line nodes, (i) we describe the evolution of the spin-lattice relaxation rate, from a non-Korringa form in the normal state, to a power-law form in the U-SC in good agreement with experiment, and (ii) we predict a sharp resonance in the U-SC state along (\pi,\pi), but not along (\pi/2,0), along with modulated c-axis intensity in inelastic neutron scattering work as a specific and testable manifestation of our proposal., Comment: 4 pages, 3 figures - to be submitted to PRL

While the traditional local-density approximation (LDA) cannot describe Mott insulators, {\it ab-initio} determination of the Hubbard $U$, for example, limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attempt to overcome these bottlenecks by achieving fusion of the quantum chemistry (QC) approach with DMFT. QC+DMFT supplants the LDA bandstructure by its QC counterpart as an input to DMFT. Using QC+DMFT, we show that undoped $La_{2}CuO_{4}$ is a $d$-Mott insulator, and qualitatively discuss the circulating current- and incoherent metal phase, at small but finite hole doping. Very good quantitative agreement with experimental photoemission- and optical spectra constitutes strong support for efficacy of QC+DMFT. Our work thus opens a new avenue for truly {\it ab-initio} correlation-based approaches to describe correlated electronic systems in general., Comment: 4 pages, 3 figures in .eps format, submitted to PRL

Pyrochlore oxides are fascinating systems where strong, multi-orbital correlations in concert with geometrical frustration give rise to unanticipated physical properties. The detailed mechanism of the insulator-metal transitions (IMT) underpinning these phenomena is, however, ill-understood in general. Motivated thereby, we study the IMT in the pyrochlore ${\rm Hg_{2}Ru_{2}O_{7}}$ using LDA+DMFT. In contrast to the well-known examples of Mott transitions in TMO, we show that, in the negative charge-transfer situation characteristic of \hg, self-doping plays a crucial role in the emergence of an orbital-selective IMT. We argue that this mechanism has broader relevance to other correlated pyrochlore oxides., Comment: 5 pages, 3 figures

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-spin ordered state, where charge, spin and orbital degrees of freedom are frozen in a geometrically frustrated network by electron interactions. In our picture orbital order stabilize the magnetic ground state and controls the degree of structural distortions. The latter is dynamically derived from the cubic structure in the correlated LDA+U potential. Our ground-state theory provides a consistent picture for the dimerized phase of MgTi$_2$O$_4$, and might be applicable to frustrated materials in general., Comment: 6 pages, 6 figures

The Kondo effect underpins a large body of recent developments in the physics of $d$- and $f$-band compounds. Although its {\it charge} analog is a rarity in solids, the recent observations of the charge Kondo effect and the consequent rise in superconducting T$_c$ encourage a search for other accessible systems. Motivated by the possibility of wilfully tuning the {\it sign} of the inter-electronic interaction in optical lattices, we study conditions for the elusive {\it charge Kondo liquid} (CKL) state to manifest. We propose that a combination of Feshbach resonances and sequentially controlled laser pulses may produce the CKL. We show that the CKL is {\it never} a stable ground state, appearing only when the ordered ground states are destabilized. Finally, we discuss interesting analogies with nuclear matter., Comment: submitted to EPL

The recent discovery of high-temperature superconductivity (HTSC) in doped Iron pnictides is the latest example of unanticipated behavior exhibited by $d$- and $f$-band materials. The symmetry of the SC gap, along with the mechanism of its emergence from the ``normal'' state is a central issue in this context. Here, motivated by a host of experimental signatures suggesting strong correlations in the Fe-pnictides, we undertake a detailed study of their normal state. Focussing on symmetry-unbroken phases, we use the correlated band structure method, LDA+DMFT, to study the one-particle responses of both ${\rm LaO_{1-x}FeAsF_{x}}$ and ${\rm SmO_{1-x}FeAsF_{x}}$ in detail. Basing ourselves on excellent quantitative agreement between LDA+DMFT and key experiments probing the one-particle responses, we extend our study, undertaking the first detailed study of their normal state electrodynamic response. In particular, we propose that near-total normal state incoherence, resulting from strong, {\it local} correlations in the Fe $d$-shell in Fe-pnictides, underpins the incoherent normal state transport found in these materials, and discuss the specific electronic mechanisms leading to such behavior. We also discuss the implications of our work for the multi-band nature of the SC by studying the pairing ``glue'' function, which we find to be an overdamped, electronic continuum. Similarities and differences between cuprates and Fe-pnictides are also touched upon. Our study supports the view that SC in Fe-pnictides arises from a bad metallic, incoherent ``normal'' state that is proximate to a Mott insulator., Comment: 14 pages, 13 figures

We describe the correlated electronic structure of a prototype Fe-pnictide superconductor, $SmO_{1-x}F_{x}FeAs$, using LDA+DMFT. Strong, multi-orbital electronic correlations generate a low-energy pseudogap in the undistorted phase, giving a bad, incoherent metal in qualitative agreement with observations. Very good semi-quantitative agreement with the experimental spectral functions is seen, and interpreted, within a correlated, multi-orbital picture. Our results show that Fe-pnictides should be understood as low-carrier density, incoherent metals, in resemblance to the underdoped cuprate superconductors., Comment: 4 pages, 3 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

A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott-Hubbard insulating phase is found at intermediate values of the one-body potential $\Delta$ with increasing the Coulomb interaction $U$. We obtain a critical region in which the metallic phase disappears and a {\it novel} coexistence phase between the band and the Mott insulating state sets in. Our results are consistent with those obtained at low dimensions, thus they provide a concrete description for the charge degrees of freedom of the ionic Hubbard model., Comment: 4 pages, 4 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

The critical behaviour of thin films containing quenched random impurities and inhomogeneities is investigated by the renormalization-group method. The finite-size crossover in impure films has been considered on the basis of the fundamental relationship between the effective spatial dimensionality and the characteristic lengths of the system. The difference between the critical properties of infinite systems and films is demonstrated and investigated. A new critical exponent, describing the scaling properties of the thickness of films with extended impurities has been deduced and calculated. A special attention is paid to the critical behaviour of real impure films., Comment: 27 pages LaTex; figures are available in the journal variant

We present a correlated {\it ab initio} description of the paramagnetic phase of Tl$_2$Mn$_2$O$_7$, employing a combined local density approximation (LDA) with multiorbital dynamical mean field theory (DMFT) treatment. We show that the insulating state observed in this colossal magnetoresistance (CMR) pyrochlore is determined by strong Mn intra- and inter-orbital local electron-electron interactions. Hybridization effects are reinforced by the correlation-induced spectral weight transfer. Our result coincides with optical conductivity measurements, whose low energy features are remarkably accounted for by our theory. Based on this agreement, we study the disorder-driven insulator-metal transition of doped compounds, showing the proximity of Tl$_2$Mn$_2$O$_7$ to quantum phase transitions, in agreement with recent measurements., Comment: 4 pages, 4 figures

We present a detailed account of the physics of Vanadium sesquioxide (${\rm V_2O_3}$), a benchmark system for studying correlation induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we stress the importance of multi-orbital Coulomb interactions in concert with first-principles LDA bandstructure for a consistent understanding of the PI-PM MIT under pressure. Using LDA+DMFT, we show how the MIT is of the orbital selective type, driven by large changes in dynamical spectral weight in response to small changes in trigonal field splitting under pressure. Very good quantitative agreement with ($i$) the switch of orbital occupation and ($ii$) S=1 at each $V^{3+}$ site across the MIT, and ($iii$) carrier effective mass in the PM phase, is obtained. Finally, using the LDA+DMFT solution, we have estimated screening induced renormalisation of the local, multi-orbital Coulomb interactions. Computation of the one-particle spectral function using these screened values is shown to be in excellent quantitative agreement with very recent experimental (PES and XAS) results. These findings provide strong support for an orbital-selective Mott transition in paramagnetic ${\rm V_2O_3}$., Comment: 12 pages, 7 figures

Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement with the high estimated value of the superexchange is obtained. The possibility of an electron-doped insulator-metal transition in $TiOCl$ is investigated in this scheme and a Mott-Hubbard transition with a jump in carrier density {\it inside} the metallic state is found. Clear, co-incident, discontinuous changes in orbital occupations are observed, showing that such a transition would involve strong, multi-orbital correlations. These results call for studies on suitably intercalated $TiOCl$ that may induce metallization and, possibly, unconventional superconductivity., Comment: 4 pages, 3 figures

We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the original Anderson disorder problem to that of a selfconsistently embedded cluster. This cluster problem is then solved using the equations of motion technique. The CPA is recovered for cluster size $N_{c}=1$, and the disorder averaged density-of-states (DOS) is always positive definite. Various new features, compared to those observed in CPA, and related to repeated scattering on pairs of sites, reflecting the effect of SRO are clearly visible in the DOS. It is explicitly shown that the cluster-CPA method always yields positive-definite DOS. Anderson localization effects have been investigated within this approach. In general, we find that Anderson localization sets in before band splitting occurs, and that increasing partial order drives a continuous transition from an Anderson insulator to an incoherent metal., Comment: 7 pages, 6 figures. submitted to PRB

We present {\it ab initio} LDA+DMFT results for the many-particle density of states of $VO_{2}$ on the metallic side of the strongly first-order ($T$-driven) insulator-metal transition. In strong contrast to LDA predictions, there is {\it no} remnant of even correlated Fermi liquid behavior in the correlated metal. Excellent quantitative agreement with published photoemission and X-ray absorption experiments is found in the metallic phase. We argue that the absence of FL-quasiparticles provides a natural explanation for the bad-metallic transport for $T > 340 K$. Based on this agreement, we propose that the I-M transition in $VO_{2}$ is an orbital-selective Mott transition, and point out the relevance of orbital resolved one-electron and optical spectroscopy to resolve this outstanding issue., Comment: 4 pages, 3 figures

The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat electronic correlations, we find: $(i)$ ferro-orbital order in the Mott insulating state without orbital degeneracy, $(ii)$ a continuous filling induced transition to the paramagnetic metal (PM) with $x$, and $(iii)$ excellent quantitative agreement with published photoemission data for the case of 6% doping. Our results imply that this system can be described as a Mott-Hubbard system without orbital (liquid) degeneracy., Comment: 4 pages, 3 figures, submitted to PRL

The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the MIT is understood in a new picture: spectral weight transfer accompanying the increase in the displacement of V ion ($\perp c$) within the strong correlation scenario. Within this new scenario, we find good quantitative agreement with (i) switch of the orbital occupation of (xy,yz+zx,yz-zx), (ii) thermodynamics, and (iii) the one-electron spectral function in the metallic phase of VO2. We also compare our results for the total spectral density with other approaches which use QMC to solve the impurity problem of DMFT., Comment: 6 pages, 5 figures, replaces cond-mat/0305081

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

The first-order metal-insulator transition (MIT) in paramagnetic $V_{2}O_{3}$ 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: 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 $(a_{1g},e_{g1}^{\pi}, e_{g2}^{\pi})$ 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., Comment: 4 pages, 4 figures, submitted to PRL

Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of $CrO_{2}$, we present results based on a combination of the actual bandstructure [3] with dynamical mean-field theory (DMFT) for the multi-orbital case. In striking contrast with LSDA(+U) [3] and model many-body approaches [14], 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., 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

Motivated by the heavy fermion Fermi liquid (HFFL) features observed at low-$T$ in the pyrochlore $LiV_{2}O_{4}$, we consider a material-specific model that includes aspects of the local quantum chemistry, the geometrically frustrated lattice structure, and strong correlations in a {\it single} approach. In particular, we show how geometrical frustration (GF) gives rise to a crossover scale, $T^{*}<

Motivated by the recent optical and photoemission measurements on half-metallic ferromagnetic three-dimensional manganites, we combine a tight-binding fit of the one-particle bandstructure with the dynamical mean-field theory, which treats the dynamical orbital correlations and the combination of Jahn-Teller and doping-induced disorder on the same footing. We show how all of the above effects are necessary to obtain good semiquantitative agreement with experimental features. As applications, we show how modest external magnetic fields drive drastic changes in the optical spectrum, demonstrating the {\it colossal ac magnetoconductivity}. The photoemission lineshape contribution is evaluated, and good agreement with published experimental work is found., Comment: 4 pages, 2 figures

We deduce a model relevant for the description of the ferromagnetic half-metal Chromium dioxide ($CrO_{2}$), widely used in magnetic recording technology. The model describes the effect of dynamical, local orbital correlations arising from local quantum chemistry of the material. A finite temperature solution of the model in $d=\infty$ provides a natural explanation of the optical response, photoemission, resistivity and the large Woods-Saxon ratio observed in experiments. Our study confirms the important role of many body dynamical correlation effects for a proper understanding of the metallic phase of $CrO_{2}$., Comment: 5 pages, 3 figures, submitted to PRB

We investigate the role of orbital degeneracy in the double exchange (DE) model. In the $J_{H}\to\infty$ limit, an effective generalized ``Hubbard'' model incorporating orbital pseudospin degrees of freedom is derived. The model possesses an exact solution in one- and in infinite dimensions. In 1D, the metallic phase off ``half-filling'' is a Luttinger liquid with pseudospin-charge separation. Using the $d=\infty$ solution for our effective model, we show how many experimental observations for the well-doped ($x\simeq 0.3$) three-dimensional manganites $La_{1-x}Sr_{x}MnO_{3}$ can be qualitatively explained by invoking the role of orbital degeneracy in the DE model., Comment: 8 pages, 2 figures, submitted to Phys. Rev. B

We investigate the effects of static, diagonal disorder in the $d=\infty$ Hubbard model by treating the dynamical effects of local Hubbard correlations and disorder on an equal footing. This is achieved by a proper combination of the iterated perturbation theory and the coherent potential approximation. Within the paramagnetic phase, we find that the renormalized Fermi liquid metal phase of the pure Hubbard model is stable against disorder for small disorder strengths. With increasing disorder, strong resonant scattering effects destroy low-energy Fermi liquid coherence, leading to an {\it incoherent} metallic non-FL state off half-filling. Finally, for large enough disorder, a {\it continuous} transition to the Mott-Anderson insulating phase occurs. The nature of the non-FL metallic phase, as well as the effects of the low energy coherence (incoherence) on optical conductivity and electronic Raman spectra, are considered in detail., Comment: 7 pages, 6 figures, submitted to PRB