Vanadium dioxide : A Peierls-Mott insulator stable against disorder

Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M$_1$ phase, and furthermore survives a moderate degree of disorder.Comment: 5 pages, 4 figures. Supplementary material 8 pages, 4 figures. This version (v2) matches that accepted for Physical Review Letters on 16th May 201

Evidence for Multiple Phase Transitions in La_1-xCa_xCoO_3

We report thermal-expansion and specific-heat data of the series La_1-xCa_xCoO_3 for 0 <= x <= 0.3. For x = 0 the thermal-expansion coefficient alpha(T) features a pronounced maximum around T = 50 K caused by a temperature-dependent spin-state transition from a low-spin state (S=0) at low temperatures towards a higher spin state of the Co^3+ ions. The partial substitution of the La^3+ ions by divalent Ca^2+ ions causes drastic changes in the macroscopic properties of LaCoO_3. Around x ~ 0.125 the large maximum in alpha(T) has completely vanished. With further increasing x three different anomalies develop

Oxygen, α\alpha-element and iron abundance distributions in the inner part of the Galactic thin disc. II

We have derived the abundances of 36 chemical elements in one Cepheid star, ASAS 181024--2049.6, located R$_{\rm G}= 2.53$ kpc from the Galactic center. This star falls within a region of the inner thin disc poorly sampled in Cepheids. Our spectral analysis shows that iron, magnesium, silicon, calcium and titanium LTE abundances in that star support the presence of a plateau-like abundance distribution in the thin disc within 5 kpc of the Galactic center, as previously suggested by \cite{Maret15}. If confirmed, the flattening of the abundance gradient within that region could be the result of a decrease in the star formation rate due to dynamic effects, possibly from the central Galactic bar.Comment: 5 pages, 3 figure

First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly correlated electron systems. This scheme is based on Local Density Approximation (LDA) in the framework of the Linearized Muffin-Tin-Orbitals (LMTO) method. The classical example of the doped Mott-insulator La_{1-x}Sr_xTiO_3 was studied by the new method and the results showed qualitative improvement in agreement with experimental photoemission spectra.Comment: 11 pages, 3 Postscript figures, LaTeX, submit in Journal of Physics: Condensed Matte