Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type

Calculations employing the local density approximation combined with static and dynamical mean-field theories (LDA+U and LDA+DMFT) indicate that the metal-insulator transition observed at 32 GPa in paramagnetic LaMnO3 at room temperature is not a Mott-Hubbard transition, but is caused by orbital splitting of the majority-spin eg bands. For LaMnO3 to be insulating at pressures below 32 GPa, both on-site Coulomb repulsion and Jahn-Teller distortion are needed.Comment: 4 pages, 3 figure

Half-metallicity and magnetism in the Co2_2MnAl/CoMnVAl heterostructure

We present a study of the electronic structure and magnetism of Co$_2$MnAl, CoMnVAl and their heterostructure. We employ a combination of density-functional theory and dynamical mean-field theory (DFT+DMFT). We find that Co$_2$MnAl is a half-metallic ferromagnet, whose electronic and magnetic properties are not drastically changed by strong electronic correlations, static or dynamic. Non-quasiparticle states are shown to appear in the minority spin gap without affecting the spin-polarization at the Fermi level predicted by standard DFT. We find that CoMnVAl is a semiconductor or a semi-metal, depending on the employed computational approach. We then focus on the electronic and magnetic properties of the Co$_2$MnAl/CoMnVAl heterostructure, predicted by previous first principle calculations as a possible candidate for spin-injecting devices. We find that two interfaces, Co-Co/V-Al and Co-Mn/Mn-Al, preserve the half-metallic character, with and without including electronic correlations. We also analyse the magnetic exchange interactions in the bulk and at the interfaces. At the Co-Mn/Mn-Al interface, competing magnetic interactions are likely to favor the formation of a non-collinear magnetic order, which is detrimental for the spin-polarization.Comment: 15 pages, 16 figure

Magnetic behavior of volborthite Cu3V2O7(OH)2(H2O)2 determined by coupled trimers rather than frustrated chains

Motivated by recent experiments on volborthite single crystals showing a wide 1/3-magnetization plateau, we perform microscopic modeling by means of density functional theory (DFT) with the single-crystal structural data as a starting point. Using DFT+U, we find four leading magnetic exchanges: antiferromagnetic J and J2, as well as ferromagnetic J' and J1. Simulations of the derived spin Hamiltonian show good agreement with the experimental low-field magnetic susceptibility and high-field magnetization data. The 1/3-plateau phase pertains to polarized magnetic trimers formed by strong J bonds. An effective J$\rightarrow\infty$ model shows a tendency towards condensation of magnon bound states preceding the plateau phase.Comment: revised version: 6 pages, 4 figures, 1 table + Supplemental material (8 pages

The Cerium volume collapse: Results from the LDA+DMFT approach

The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the Ce energy, spectrum, and double occupancy as a function of volume. At low temperatures, the correlation energy exhibits an anomalous region of negative curvature which drives the system towards a thermodynamic instability, i.e., the $\gamma$-to-$\alpha$ volume collapse, consistent with experiment. The connection of the energetic with the spectral evolution shows that the physical origin of the energy anomaly and, thus, the volume collapse is the appearance of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid growth in the double occupancy.Comment: 4 pages, 3 figure

Momentum-resolved spectral functions of SrVO3_3 calculated by LDA+DMFT

LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate k-resolved spectral functions by LDA+DMFT. To this end, we employ the Nth order muffin-tin (NMTO) downfolding to set up an effective low-energy Hamiltonian with three t_2g orbitals. This downfolded Hamiltonian is solved by DMFT yielding k-dependent spectra. Our results show renormalized quasiparticle bands over a broad energy range from -0.7 eV to +0.9 eV with small ``kinks'', discernible in the dispersion below the Fermi energy.Comment: 21 pages, 8 figure

LDA+DMFT Spectral Functions and Effective Electron Mass Enhancement in Superconductor LaFePO

In this Letter we report the first LDA+DMFT results (method combining Local Density Approximation with Dynamical Mean-Field Theory) for spectral properties of superconductor LaFePO. Calculated {\bf k}-resolved spectral functions reproduce recent angle-resolved photoemission spectroscopy (ARPES) data [D. H. Lu {\it et al}., Nature {\bf 455}, 81 (2008)]. Obtained effective electron mass enhancement values $m^{*}/m\approx$ 1.9 -- 2.2 are in good agreement with infrared and optical studies [M. M. Qazilbash {\it et al}., Nature Phys. {\bf 5}, 647 (2009)], de Haas--van Alphen, electrical resistivity, and electronic specific heat measurements results, that unambiguously evidence for moderate correlations strength in LaFePO. Similar values of $m^{*}/m$ were found in the other Fe-based superconductors with substantially different superconducting transition temperatures. Thus, the dynamical correlation effects are essential in the Fe-based superconductors, but the strength of electronic correlations does not determine the value of superconducting transition temperature.Comment: 4 pages, 3 figure

Comparative study of correlation effects in CaVO3 and SrVO3

We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition. In spite of the considerably smaller V-O-V bond angle in CaVO3 the LDA+DMFT spectra of the two systems for energies E<E_F are very similar, their quasiparticle parts being almost identical. The calculated spectrum for E>E_F shows more pronounced, albeit still small, differences. This is in contrast to earlier theoretical and experimental conclusions, but in good agreement with recent bulk-sensitive photoemission and x-ray absorption experiments.Comment: 15 pages, 6 figure

Prevalence and predictors of fatigue in glioblastoma: a prospective study

Background The main goal of this study was to assess frequency, clinical correlates, and independent predictors of fatigue in a homogeneous cohort of well-defined glioblastoma patients at baseline prior to combined radio-chemotherapy. Methods We prospectively included 65 glioblastoma patients at postsurgical baseline and assessed fatigue, sleepiness, mean bedtimes, mood disturbances, and clinical characteristics such as clinical performance status, presenting symptomatology, details on neurosurgical procedure, and tumor location and diameter as well as pharmacological treatment including antiepileptic drugs, antidepressants, and use of corticosteroids. Data on fatigue and sleepiness were measured with the Fatigue Severity Scale and the Epworth Sleepiness Scale, respectively, and compared with 130 age- and sex-matched healthy controls. Results We observed a significant correlation between fatigue and sleepiness scores in both patients (r = 0.26; P = .04) and controls (r = 0.36; P < .001). Only fatigue appeared to be more common in glioblastoma patients than in healthy controls (48% vs 11%; P < .001) but not the frequency of sleepiness (22% vs 19%; P = .43). Female sex was associated with increased fatigue frequency among glioblastoma patients but not among control participants. Multiple linear regression analyses identified depression, left-sided tumor location, and female sex as strongest associates of baseline fatigue severity. Conclusions Our findings indicate that glioblastoma patients are frequently affected by fatigue at baseline, suggesting that factors other than those related to radio- or chemotherapy have significant impact, particularly depression and tumor localizatio

Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications

We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account correlation-induced changes to the total charge density and effective Kohn-Sham Hamiltonian. A linear muffin-tin orbital basis-set is used, and the charge density is computed from moments of the many body momentum-distribution matrix. The calculation of the total energy is also considered, with a proper treatment of high-frequency tails of the Green's function and self-energy. The method is illustrated on two materials with well-localized 4f electrons, insulating cerium sesquioxide Ce2O3 and the gamma-phase of metallic cerium, using the Hubbard-I approximation to the dynamical mean-field self-energy. The momentum-integrated spectral function and momentum-resolved dispersion of the Hubbard bands are calculated, as well as the volume-dependence of the total energy. We show that full self-consistency over the charge density, taking into account its modification by strong correlations, can be important for the computation of both thermodynamical and spectral properties, particularly in the case of the oxide material.Comment: 20 pages, 6 figures (submitted in The Physical Review B

High-temperature optical spectral weight and Fermi liquid renormalization in Bi-based cuprates

The optical conductivity and the spectral weight W(T) of two superconducting cuprates at optimum doping, Bi2Sr2-xLaxCuO6 and Bi2Sr2CaCu2O8, have been first measured up to 500 K. Above 300 K, W(T) deviates from the usual T2 behavior in both compounds, even though the zero-frequency extrapolation of the optical conductivity remains larger than the Ioffe-Regel limit. The deviation is surprisingly well described by the T4 term of the Sommerfeld expansion, but its coefficients are enhanced by strong correlation. This renormalization is due to strong correlation, as shown by the good agreement with dynamical mean field calculations.Comment: 5 pages, 3 figures, Physical Review Letters in pres