Orbital fluctuations in the different phases of LaVO3 and YVO3

We investigate the importance of quantum orbital fluctuations in the orthorhombic and monoclinic phases of the Mott insulators LaVO3 and YVO3. First, we construct ab-initio material-specific t2g Hubbard models. Then, by using dynamical mean-field theory, we calculate the spectral matrix as a function of temperature. Our Hubbard bands and Mott gaps are in very good agreement with spectroscopy. We show that in orthorhombic LaVO3, quantum orbital fluctuations are strong and that they are suppressed only in the monoclinic 140 K phase. In YVO3 the suppression happens already at 300 K. We show that Jahn-Teller and GdFeO3-type distortions are both crucial in determining the type of orbital and magnetic order in the low temperature phases.Comment: 4 pages, 3 figures, final version. To appear in PR

Weak and saturable protein-surfactant interactions in the denaturation of apo-α-lactalbumin by acidic and lactonic sophorolipid

Biosurfactants are of growing interest as sustainable alternatives to fossil-fuel-derived chemical surfactants, particularly for the detergent industry. To realize this potential, it is necessary to understand how they affect proteins which they may encounter in their applications. However, knowledge of such interactions is limited. Here, we present a study of the interactions between the model protein apo-alpha-lactalbumin (apo-aLA) and the biosurfactant sophorolipid (SL) produced by the yeast Starmerella bombicola. SL occurs both as an acidic and a lactonic form; the lactonic form (lactSL) is sparingly soluble and has a lower critical micelle concentration (cmc) than the acidic form [non-acetylated acidic sophorolipid (acidSL)]. We show that acidSL affects apo-aLA in a similar way to the related glycolipid biosurfactant rhamnolipid (RL), with the important difference that RL is also active below the cmc in contrast to acidSL. Using isothermal titration calorimetry data, we show that acidSL has weak and saturable interactions with apo-aLA at low concentrations; due to the relatively low cmc of acidSL (which means that the monomer concentration is limited to ca. 0-1 mM SL), it is only possible to observe interactions with monomeric acidSL at high apo-aLA concentrations. However, the denaturation kinetics of apo-aLA in the presence of acidSL are consistent with a collaboration between monomeric and micellar surfactant species, similar to RL and non-ionic or zwitterionic surfactants. Inclusion of diacetylated lactonic sophorolipid (lactSL) as mixed micelles with acidSL lowers the cmc and this effectively reduces the rate of unfolding, emphasizing that SL like other biosurfactants is a gentle anionic surfactant. Our data highlight the potential of these biosurfactants for future use in the detergent and pharmaceutical industry

An analysis of mixed integer linear sets based on lattice point free convex sets

Split cuts are cutting planes for mixed integer programs whose validity is derived from maximal lattice point free polyhedra of the form $S:=\{x : \pi_0 \leq \pi^T x \leq \pi_0+1 \}$ called split sets. The set obtained by adding all split cuts is called the split closure, and the split closure is known to be a polyhedron. A split set $S$ has max-facet-width equal to one in the sense that $\max\{\pi^T x : x \in S \}-\min\{\pi^T x : x \in S \} \leq 1$. In this paper we consider using general lattice point free rational polyhedra to derive valid cuts for mixed integer linear sets. We say that lattice point free polyhedra with max-facet-width equal to $w$ have width size $w$. A split cut of width size $w$ is then a valid inequality whose validity follows from a lattice point free rational polyhedron of width size $w$. The $w$-th split closure is the set obtained by adding all valid inequalities of width size at most $w$. Our main result is a sufficient condition for the addition of a family of rational inequalities to result in a polyhedral relaxation. We then show that a corollary is that the $w$-th split closure is a polyhedron. Given this result, a natural question is which width size $w^*$ is required to design a finite cutting plane proof for the validity of an inequality. Specifically, for this value $w^*$, a finite cutting plane proof exists that uses lattice point free rational polyhedra of width size at most $w^*$, but no finite cutting plane proof that only uses lattice point free rational polyhedra of width size smaller than $w^*$. We characterize $w^*$ based on the faces of the linear relaxation

Half Semimetallic Antiferromagnetism in the Sr2_2CrTO6_6 System, T=Os, Ru

Double perovskite Sr$_2$CrOsO$_6$ is (or is very close to) a realization of a spin-asymmetric semimetallic compensated ferrimagnet, according to first principles calculations. This type of near-half metallic antiferromagnet is an unusual occurrence, and more so in this compound because the zero gap is accidental rather than being symmetry determined. The large spin-orbit coupling (SOC) of osmium upsets the spin balance (no net spin moment without SOC): it reduces the Os spin moment by 0.27 $\mu_B$ and induces an Os orbital moment of 0.17 $\mu_B$ in the opposite direction. The effects combine (with small oxygen contributions) to give a net total moment of 0.54 $\mu_B$ per cell in \scoo, reflecting a large impact of SOC in this compound. This value is in moderately good agreement with the measured saturation moment of 0.75 $\mu_B$. The value of the net moment on the Os ion obtained from neutron diffraction (0.73 $\mu_B$ at low temperature) differs from the calculated value (1.14 $\mu_B$). Rather surprisingly, in isovalent Sr$_2$CrRuO$_6$ the smaller SOC-induced spin changes and orbital moments (mostly on Ru) almost exactly cancel. This makes Sr$_2$CrRuO$_6$ a "half (semi)metallic antiferromagnet" (practically vanishing net total moment) even when SOC is included, with the metallic channel being a small-band-overlap semimetal. Fixed spin moment (FSM) calculations are presented for each compound, illustrating how they provide different information than in the case of a nonmagnetic material. These FSM results indicate that the Cr moment is an order of magnitude stiffer against longitudinal fluctuations than is the Os moment.Comment: 6 page

Linear response separation of a solid into atomic constituents: Li, Al, and their evolution under pressure

We present the first realization of the generalized pseudoatom concept introduced by Ball, and adopt the name enatom to minimize confusion. This enatom, which consists of a unique decomposition of the total charge density (or potential) of any solid into a sum of overlapping atomiclike contributions that move rigidly with the nuclei to first order, is calculated using (numerical) linear response methods, and is analyzed for both fcc Li and Al at pressures of 0, 35, and 50 GPa. These two simple fcc metals (Li is fcc and a good superconductor in the 20-40 GPa range) show different physical behaviors under pressure, which reflects the increasing covalency in Li and the lack of it in Al. The nonrigid (deformation) parts of the enatom charge and potential have opposite signs in Li and Al; they become larger under pressure only in Li. These results establish a method of construction of the enatom, whose potential can be used to obtain a real-space understanding of the vibrational properties and electron-phonon interaction in solids.Comment: 13 pages, 9 figures, 1 table, V2: fixed problem with Fig. 7, V3: minor correction

Interplay between nanometer-scale strain variations and externally applied strain in graphene

We present a molecular modeling study analyzing nanometer-scale strain variations in graphene as a function of externally applied tensile strain. We consider two different mechanisms that could underlie nanometer-scale strain variations: static perturbations from lattice imperfections of an underlying substrate and thermal fluctuations. For both cases we observe a decrease in the out-of-plane atomic displacements with increasing strain, which is accompanied by an increase in the in-plane displacements. Reflecting the non-linear elastic properties of graphene, both trends together yield a non-monotonic variation of the total displacements with increasing tensile strain. This variation allows to test the role of nanometer-scale strain variations in limiting the carrier mobility of high-quality graphene samples

LANDSAT-D data format control book. Volume 6, appendix K: Unprocessed multispectral scanner high density tape (HDT-RM/HDT-GM)

Unprocessed MSS data which is recorded on HDT-RM (a 28 track, high density tape) and on HDT-GM (a 14 track, nonbias recorded, high density tape) are inputs for the LANDSAT 4 data management system. All MSS data initially recorded on HDT-GM are copied to HDT-RM prior to processing. This specification establishes the requirements for the format of the LANDSAT D HDT-RM/HDT-GM

Three-loop HTL gluon thermodynamics at intermediate coupling

We calculate the thermodynamic functions of pure-glue QCD to three-loop order using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature quantum field theory. We show that at three-loop order hard-thermal-loop perturbation theory is compatible with lattice results for the pressure, energy density, and entropy down to temperatures $T\simeq3\;T_c$. Our results suggest that HTLpt provides a systematic framework that can used to calculate static and dynamic quantities for temperatures relevant at LHC.Comment: 24 pages, 13 figs. 2nd version: improved discussion and fixing typos. Published in JHE

The dimpling in the CuO_2 planes of YBa_2Cu_3O_x (x=6.806-6.984, T=20-300 K) measured by yttrium EXAFS

The dimpling of the CuO_2 planes (spacing between the O2,3 and Cu2 layers) in YBa_2Cu_3O_x has been measured as a function of oxygen concentration and temperature by yttrium x-ray extended-fine-structure spectroscopy (EXAFS). The relative variations of the dimpling with doping (x=6.806-6.984) and temperature (20-300 K) are weak (within 0.05 AA), and arise mainly from displacements of the Cu2 atoms off the O2,3 plane towards Ba. The dimpling appears to be connected with the transition from the underdoped to the overdoped regimes at x=6.95, and with a characteristic temperature in the normal state, T*=150 K.Comment: 6 pages, 2 ps figs, LaTEX, Elsevier Elsart styl