Inverse versus Normal NiAs Structure as High-Pressure Phase of FeO and MnO

The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure (nB8), while that of FeO should take the inverse B8 structure (iB8). The novel feature of the unique high-pressure phase of stoichiometric FeO is that the system should be a band insulator in the ordered antiferromagnetic (AF) state and that the existence of a band gap leads to special stability of the phase. The observed metallicity of the high-pressure and high-temperature phase of FeO may be caused by the loss of AF order and also by the itinerant carriers created by non-stoichiometry. Analysis of x-ray diffraction experiments provides a further support to the present theoretical prediction for both FeO and MnO. Strong stability of the high-pressure phase of FeO will imply possible important roles in Earth's core.Comment: 7 pages, 3 figures and 1 table; submitted to "Nature

Improving R&D productivity requires a balanced approach

In recent years pharmaceutical companies have implemented Operational Excellence (OpEx) in their R&D organizations to improve productivity but had only limited success. Practitioners and management start to question the effectiveness of process-focused improvement methodologies. In this article, we illustrate a number of challenges OpEx practitioners face and argue that our long-held assumptions and lack of understanding of pharmaceutical R&D can prevent us from seeing the real problems. We recommend a balanced approach by integrating process management with organization’s project management capability in order to better engage the stakeholders and deliver both short-term results and long-term improvement

Orbital Dependent Phase Control in Ca2-xSrxRuO4

We present first-principles studies on the orbital states of the layered perovskites Ca$_{2-x}$Sr$_x$RuO$_4$. The crossover from antiferromagnetic (AF) Mott insulator for $x < 0.2$ to nearly ferromagnetic (FM) metal at $x=0.5$ is characterized by the systematic change of the $xy$ orbital occupation. For the AF side ($x < 0.2$), we present firm evidence for the $xy$ ferro-orbital ordering. It is found that the degeneracy of $t_{2g}$ (or $e_g$) states is lifted robustly due to the two-dimensional (2D) crystal-structure, even without the Jahn-Teller distortion of RuO$_6$. This effect dominates, and the cooperative occupation of $xy$ orbital is concluded. In contrast to recent proposals, the resulting electronic structure explains well both the observed X-ray absorption spectra and the double peak structure of optical conductivity. For the FM side ($x=0.5$), however, the $xy$ orbital with half filling opens a pseudo-gap in the FM state and contributes to the spin $S$=1/2 moment (rather than $S$=1 for $x$=0.0 case) dominantly, while $yz,zx$ states are itinerant with very small spin polarization, explaining the recent neutron data consistently.Comment: 17 pages, 5 figure

Measurement of the c-axis optical reflectance of AFe2_2As2_2 (A=Ba, Sr) single crystals: Evidence of different mechanisms for the formation of two energy gaps

We present the c-axis optical reflectance measurement on single crystals of BaFe$_2$As$_2$ and SrFe$_2$As$_2$, the parent compounds of FeAs based superconductors. Different from the ab-plane optical response where two distinct energy gaps were observed in the SDW state, only the smaller energy gap could be seen clearly for \textbf{E}$\parallel$c-axis. The very pronounced energy gap structure seen at a higher energy scale for \textbf{E}$\parallel$ab-plane is almost invisible. We propose a novel picture for the band structure evolution across the SDW transition and suggest different driving mechanisms for the formation of the two energy gaps.Comment: 4 page

LDA+Gutzwiller Method for Correlated Electron Systems

Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently determined from total energy minimization. The method is computationally cheaper, yet the quasi-particle spectrum is well described through kinetic energy renormalization. It can be applied equally to the systems from weakly correlated metals to strongly correlated insulators. The calculated results for SrVO$_3$, Fe, Ni and NiO, show dramatic improvement over LDA and LDA+U.Comment: 4 pages, 3 figures, 1 tabl