Single‐crystal X‐ray diffraction and resonant X‐ray magnetic scattering at helium‐3 temperatures in high magnetic fields at beamline P09 at PETRA III

The resonant scattering and diffraction beamline P09 at PETRA III at DESY is equipped with a 14 T vertical field split‐pair magnet. A helium‐3 refrigerator is available that can be fitted inside the magnet's variable‐temperature insert. Here the results of a series of experiments aimed at determining the beam conditions permitting operations with the He‐3 insert are presented. By measuring the tetragonal‐to‐orthorhombic phase transition occurring at 2.1 K in the Jahn–Teller compound TmVO₄, it is found that the photon flux at P09 must be attenuated down to 1.5 × 10⁹ photons s^?1 for the sample to remain at temperatures below 800 mK. Despite such a reduction of the incident flux and the subsequent use of a Cu(111) analyzer, the resonant X‐ray magnetic scattering signal at the Tm L_III absorption edge associated with the spin‐density wave in TmNi₂B₂C below 1.5 K is intense enough to permit a complete study in magnetic field and at sub‐Kelvin temperatures to be carried out.     

Density-functional geometry optimization of the 150,000-atom photosystem-I trimer

We present a linear-scaling method based on the use of density-functional theory (DFT) for the system-wide optimization of x-ray structural coordinates and apply it to optimize the 150,000 atoms of the photosystem-I (PS-I) trimer. The method is based on repetitive applications of a multilevel ONIOM procedure using the PW916-31G(d) DFT calculations for the high level and PM3 for the lower level; this method treats all atoms in the structure equivalently, a structure in which the majority of the atoms can be considered as part of some internal "active site." To obtain a realistic single structure, some changes to the original protein model were necessary but these are kept to a minimum in order that the optimized structure most closely resembles the original x-ray one. Optimization has profound effects on the perceived electronic properties of the cofactors, with, e.g., optimization lowering the internal energy of the chlorophylls by on average 53 kcal mol(-1) and eliminates the enormous 115 kcal mol(-1) energy spread depicted by the original x-ray heavy-atom coordinates. A highly precise structure for PS-I results that is suitable for analysis of device function. Significant qualitative features of the structure are also improved such as correction of an error in the stereochemistry of one of the chlorophylls in the "special pair" of the reaction center, as well as the replacement of a water molecule with a metal cation in a critical region on the C3 axis. The method also reveals other unusual features of the structure, leading both to suggestions concerning device functionality and possible mutations between gene sequencing and x-ray structure determination. The optimization scheme is thus shown to augment the molecular modeling schemes that are currently used to add medium-resolution structural information to the raw scattering data in order to obtain atomically resolved structures. System-wide optimization is now a feasible process and its use within protein x-ray data refinement should be considered.     

Individual variation in the pup attraction call produced by female Australian fur seals during early lactation

Otariid seals (fur seals and sea lions) are colonial breeders with large numbers of females giving birth on land during a synchronous breeding period. Once pups are born, females alternate between feeding their young ashore and foraging at sea. Upon return, both mother and pup must relocate each other and it is thought to be primarily facilitated by vocal recognition. Vocalizations of thirteen female Australian fur seals (Arctocephalus pusillus doriferus) were recorded during the breeding seasons of December 2000 and 2001, when pups are aged from newborns to one month. The pup attraction call was examined to determine whether females produce individually distinct calls which could be used by pups as a basis for vocal recognition. Potential for individual coding, discriminant function analysis (DFA), and classification and regression tree analysis were used to determine which call features were important in separating individuals. Using the results from all three analyses: F0, MIN F and DUR were considered important in separating individuals. In 76% of cases, the PAC was classified to the correct caller, using DFA, suggesting that there is sufficient stereotypy within individual calls, and sufficient variation between them, to enable vocal recognition by pups of this species.     

Field-induced quantum critical point in CeCoIn5

The resistivity of the heavy-fermion superconductor CeCoIn5 was measured as a function of temperature, down to 25 mK and in magnetic fields of up to 16 T applied perpendicular to the basal plane. With increasing field, we observe a suppression of the non-Fermi liquid behavior, rho approximately T, and the development of a Fermi liquid state, with its characteristic rho=rho(0)+AT2 dependence. The field dependence of the T2 coefficient shows critical behavior with an exponent of 1.37. This is evidence for a field-induced quantum critical point (QCP), occurring at a critical field which coincides, within experimental accuracy, with the superconducting critical field H(c2). We discuss the relation of this field-tuned QCP to a change in the magnetic state, seen as a change in magnetoresistance from positive to negative, at a crossover line that has a common border with the superconducting region below approximately 1 K.     

Hexagonal and square flux line lattices in CeCoIn5

Using small-angle neutron scattering, we have imaged the magnetic flux line lattice (FLL) in the d-wave heavy-fermion superconductor CeCoIn5. At low fields we find a hexagonal FLL. Around 0.6 T this undergoes what is most likely a first-order transition to square symmetry, with the nearest neighbors oriented along the gap node directions. This orientation of the square FLL is consistent with theoretical predictions based on the d-wave order parameter symmetry.     

Experimental evidence for anisotropic double-gap behavior in MgB2

The behavior of a type II superconductor in the presence of a magnetic field is governed by two characteristic length scales, the London penetration depth and the coherence length. We present magnetization measurements on MgB2 powder showing an anisotropy in the upper critical field and hence the coherence length of 6. Using the technique of small angle neutron scattering we show that this anisotropy is not mirrored in the London penetration depth, which is almost isotropic. This result can be explained by the superconductivity residing in two distinct electronic bands of the material, only one of which is highly anisotropic.