Crystal structure reconstruction in the surface monolayer of the quantum spin liquid candidate α-RuCl3
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99 GENERAL AND MISCELLANEOUS↗
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Impacts of nitrogen addition on switchgrass root-associated diazotrophic community structure and function
ABSTRACT Cellulosic bioenergy crops, like switchgrass (Panicum virgatum), have potential for growth on lands unsuitable for food production coupled with potential for climate mitigation. Sustainability of these systems lies in identifying conditions that promote high biomass yields on marginal lands under low-input agricultural practices. Associative nitrogen fixation (ANF) is a potentially important nitrogen (N) source for these crops, yet ANF contributions to plant N, especially under fertilizer N addition are unclear. In this study, we assess structure (nifH) and function (ANF) of switchgrass root-associated diazotrophic communities to long-term and short-term N additions using soil from three marginal land sites. ANF rates were variable and often unexpectedly high, sometimes 10× greater than reported in the literature, and did not respond in repeatable ways to long-term or short-term N. We found few impacts of N addition on root-associated diazotrophic community structure or membership. Instead, we found a very consistent root-associated diazotrophic community even though switchgrass seeds were germinated in soil from field sites with distinct diazotrophic communities. Ultimately, this work demonstrates that root-associated diazotrophic communities have the potential to contribute to switchgrass N demands, independent of N addition, and this may be driven by selection of the diazotrophic community by switchgrass roots.
Microbiology↗
Electronic Structure, Phonon Dynamical Properties, and CO 2 Capture Capability of Na 2 - x M x Zr O 3 ( M = Li ,K): Density-Functional Calculations and Experimental Validations
The electronic structural and phonon properties of Na 2-α M α ZrO 3 (M ¼ Li,K, α = ¼ 0.0,0.5,1.0,1.5,2.0) are investigated by first-principles density-functional theory and phonon dynamics. The thermodynamic properties of CO 2 absorption and desorption in these materials are also analyzed. With increasing doping level α, the binding energies of Na 2-α Li α ZrO 3 are increased while the binding energies of Na 2-α K α ZrO 3 are decreased to destabilize the structures. The calculated band structures and density of states also show that, at the same doping level, the doping sites play a significant role in the electronic properties. The phonon dispersion results show that few soft modes are found in several doped configurations, which indicates that these structures are less stable than other configurations with different doping levels. From the calculated relationships among the chemical-potential change, the CO 2 pressure, and the temperature of the CO 2 capture reactions by Na 2-α M α ZrO 3 , and from thermogravimetric-analysis experimental measurements, the Li- and K-doped mixtures Na 2-α M α ZrO 3 have lower turnover temperatures (T t ) and higher CO 2 capture capacities, compared to pure Na 2 ZrO 3 . The Li-doped systems have a larger T t decrease than the K-doped systems. When increasing the Li-doping level α, the T t of the corresponding mixture Na 2-α Li α ZrO 3 decreases further to a low-temperature range. However, in the case of K-doped systems Na 2-α K α ZrO 3 , although doping K into Na 2 ZrO 3 initially shifts its T t to lower temperatures, further increases of the K-doping level α causes T t to increase. Therefore, doping Li into Na 2 ZrO 3 has a larger influence on its CO 2 capture performance than the K-doped Na 2 ZrO 3 . Compared with pure solidsM 2 ZrO 3 , after doping with other elements, these doped systems’ CO 2 capture performances are improved.
Duan, Yuhua↗
Distinct superconducting states in the pressure-induced metallic structures of the nominal semimetal Bi[subscript 4]Te[subscript 3]
The end members, Bi and Bi{sub 2}Te{sub 3}, of the infinitely adaptive (Bi{sub 2})m(Bi{sub 2}Te{sub 3}){sub n} series of compounds have not only been revealed to be topological insulators under the appropriate conditions, but have also been shown to be superconductors under pressure, suggesting the potential for bulk superconductor-topological-insulator interfaces and associated quantum computing applications. Herein, we report the pressure-dependent evolution of the structure and electrical transport of the nominal semimetal Bi4Te{sub 3}, a member of the (Bi{sub 2})m(Bi{sub 2}Te{sub 3}){sub n} series. Under pressure, Bi4Te{sub 3} undergoes several structural phase transformations, ultimately yielding a metallic body-centered-cubic structure exhibiting superconductivity with a maximum T{sub c} = 8.4 K at 16.2 GPa. The occurrence of structure-dependent superconductivity in Bi{sub 4}Te{sub 3} is remarkably similar to the end members of the (Bi{sub 2})m(Bi{sub 2}Te{sub 3}){sub n} series, intimating a convergence to high-pressure universal behavior that may expose the subtle variations that lead to the topological insulating and superconducting states in these systems.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Magnetic structure and spin excitations in BaMn 2 Bi 2
We present a single crystal neutron scattering study of BaMn 2 Bi 2 , a recently synthesized material with the same ThCr 2 Si 2 type structure found in several Fe-based unconventional superconducting materials. We show long range magnetic order, in the form of a G-type antiferromagnetic structure, to exist up to 390 K with an indication of a structural transition at 100 K. Utilizing inelastic neutron scattering we observe a spin-gap of 16 meV, with spin-waves extending up to 55 meV. We find these magnetic excitations are well fit to a J 1 -J 2 -J c Heisenberg model and present values for the exchange interactions. The spin wave spectrum appears to be unchanged by the 100 K structural phase transition.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Electronic structure and x-ray magnetic circular dichroism in YbAgCu4 and YbInCu4
X-ray absorption and magnetic circular dichroism spectra at the L-3 edge of Yb have been studied theoretically in the mixed-valent compounds YbAgCu4 and YbInCu4 using the fully relativistic Dirac linear muffin-tin orbital band structure method. The effect of the spin-orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbAgCu4 and YbInCu4 is examined in the frame of the local spin-density approximation (LSDA)+SO+U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E-2 and magnetic dipole M-1 transitions have been investigated. The calculated results are compared with available experimental data.
Antonov, VN↗
Tuning the electronic and the crystalline structure of LaBi by pressure: From extreme magnetoresistance to superconductivity
Here, extreme magnetoresistance (XMR) in topological semimetals is a recent discovery which attracts attention due to its robust appearance in a growing number of materials. To search for a relation between XMR and superconductivity, we study the effect of pressure on LaBi. By increasing pressure, we observe the disappearance of XMR followed by the appearance of superconductivity at P ≈ 3.5 GPa. We find a region of coexistence between superconductivity and XMR in LaBi in contrast to other superconducting XMR materials. The suppression of XMR is correlated with increasing zero-field resistance instead of decreasing in-field resistance. At higher pressures, P ≈ 11 GPa, we find a structural transition from the face-centered cubic lattice to a primitive tetragonal lattice, in agreement with theoretical predictions. The relationship between extreme magnetoresistance, superconductivity, and structural transition in LaBi is discussed.
36 MATERIALS SCIENCE↗
Predicting the ground-state structure of sodium boride
Binary borides has been a subject of extensive research. However, the exact compositions and crystal structures of sodium borides remained controversial. Furthermore, using the ab initio variable-composition evolutionary algorithm, a new stable Na 2 B 30 with I2 1 2 1 2 1 symmetry (I2 1 2 1 2 1 –Na 2 B 30 ) is found, which is –7.38 meV / atom lower in energy than the Imma–Na 2 B 30 structure reported by experimentalists. Interestingly, the Imma–Na 2 B 30 structure is predicted to be a topological nodal line semimetal, which may result in superior electronic transport. In contrast, I2 1 2 1 2 1 –Na 2 B 30 is an ultrahard semiconductor with an unprecedented open-framework structure, whose interstitial helical boron sublattice enhances its hardness and energetic stability.
36 MATERIALS SCIENCE↗
Polarized Structure Function {sigma}LT from {pi}0 p Electroproduction Data in the Resonance Region at 0.4 GeV2 < Q2 < 1.0 GeV2
The first results on the sigma(LT') structure function in exclusive pi(0)p electroproduction at invariant masses of the final state of 1.5 GeV < W < 1.8 GeV and in the range of photon virtualities 0.4 GeV2 < Q(2) < 1.0 GeV2 were obtained from data on beam spin asymmetries and differential cross sections measured with the CLAS detector at Jefferson Lab. The Legendre moments determined from the sigma(LT') structure function have demonstrated sensitivity to the contributions from the nucleon resonances in the second and third resonance regions. These new data on the beam spin asymmetries in pi(0)p electroproduction extend the opportunities for the extraction of the nucleon resonance electro-excitation amplitudes in the mass range above 1.6 GeV.
Isupov, E. L.↗
Resonance region structure functions and parity-violating deep inelastic scattering
The primary motive of parity-violating deep inelastic scattering experiments has been to test the standard model, particularly the axial couplings to the quarks, in the scaling region. The measurements can also test for the validity of models for the off-diagonal structure functions ${F}_{1,2,3}^{γZ}$($x,Q^2$) in the resonance region. The off-diagonal structure functions are important for the accurate calculation of the $γZ$-box correction to the weak charge of the proton. Currently, with no data to determine ${F}_{1,2,3}^{γZ}$($x,Q^2$) directly, models are constructed by modifying existing fits to electromagnetic data. Here, we present the asymmetry value for deuteron and proton targets predicted by several different ${F}_{1,2,3}^{γZ}$($x,Q^2$) models and demonstrate that there are notable disagreements.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Pion structure function from leading neutron electroproduction and SU(2) flavor asymmetry
In this paper, we examine the efficacy of pion exchange models to simultaneously describe leading neutron electroproduction at HERA and the $\bar{d}-\bar{u}$ flavor asymmetry in the proton. A detailed $\chi^2$ analysis of the ZEUS and H1 cross sections, when combined with constraints on the pion flux from Drell-Yan data, allows regions of applicability of one-pion exchange to be delineated. The analysis disfavors several models of the pion flux used in the literature, and yields an improved extraction of the pion structure function and its uncertainties at parton momentum fractions in the pion of $4 \times 10^{-4} \lesssim x_\pi \lesssim 0.05$ at a scale of $Q^2$=10 GeV$^2$. Also, we provide estimates for leading proton structure functions in upcoming tagged deep-inelastic scattering experiments on the deuteron with forward protons, based on the fit results, at Jefferson Lab.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Structural and magnetic phase transitions near optimal superconductivity in BaFe 2 (As 1-x P x ) 2
In this study, we use nuclear magnetic resonance (NMR), high-resolution x-ray and neutron scattering to study structural and magnetic phase transitions in phosphorus-doped BaFe 2 (As 1-x P x ) 2 . Thus, previous transport, NMR, specific heat, and magnetic penetration depth measurements have provided compelling evidence for the presence of a quantum critical point (QCP) near optimal superconductivity at x = 0.3. However, we show that the tetragonal-to-orthorhombic structural (T s ) and paramagnetic to antiferromagnetic (AF, T N ) transitions in BaFe 2 (As 1-x P x ) 2 are always coupled and approach to T N ≈ T s ≥ T c (≈ 29 K) for x = 0.29 before vanishing abruptly for x ≥ 0.3. These results suggest that AF order in BaFe 2 (As 1-x P x ) 2 disappears in a weakly first order fashion near optimal superconductivity, much like the electron-doped iron pnictides with an avoided QCP.
36 MATERIALS SCIENCE↗
Real-Time Examination of Atomistic Mechanisms during Shock-Induced Structural Transformation in Silicon
Experimental determination of atomistic mechanisms linking crystal structures during a compression driven solid-solid phase transformation is a long standing and challenging scientific objective. Also, when using new capabilities at the Dynamic Compression Sector at the Advanced Photon Source, the structure of shocked Si at 19 GPa was identified as simple hexagonal and the lattice orientations between ambient cubic diamond and simple hexagonal structures were related. Furthermore, this approach is general and provides a powerful new method for examining atomistic mechanisms during stress-induced structural changes.
36 MATERIALS SCIENCE↗
Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites
Herein we report the crystal structures, initial magnetic and charge transport characterization, and calculated electronic structures of the hexagonal oxyhalide perovskites, Ba 7 Ru 4 O 15 Cl 2 and Ba 7 Ru 4 O 15 Br 2 . The experimental information is obtained through the study of single crystals. Face-sharing Ru O 6 octahedra form Ru 2 O 9 dimers in a layered triangular geometry in these materials; minor amounts of off-magnetic-site structural disorder are present in our crystals. Both are magnetically isotropic, with 2.5 μB/mol-Ru, Curie-Weiss theta –185 K, and 2.9 μB/mol-Ru, Curie-Weiss theta –168 K, respectively. Broad features in the magnetic susceptibility and heat capacity associated with magnetic ordering (at 35 and 37 K, respectively) are observed. The charge transport band gaps are 0.03 eV for the oxychloride and 0.006 eV for the oxybromide. There is no gap at the Fermi level for either of these compounds in density-functional theory electronic structure calculations.
36 MATERIALS SCIENCE↗
Defect Structure in Quantum-Cutting Yb3+-Doped CsPbCl3 Perovskites Probed by X-Ray Absorption and Atomic Pair Distribution Function Analysis
Ytterbium-doping in all-inorganic lead-halide perovskites (CsPb(Cl1-xBrx)3) generates novel properties including quantum cutting and narrow line emission, making these materials attractive spectral down-converters for solar photovoltaics. The relationship between this optical efficiency and the defect structure(s) associated with Yb3+ dopants within perovskites is not well understood. Various charge-neutral doping motifs have previously been proposed and studied computationally, including clusters involving two substitutional Yb3+ ions charge-compensated by a single local Pb2+ vacancy. Near-band-edge defect states associated with such motifs are believed to play an important mechanistic role in quantum cutting itself. Here, we report the results of X-ray absorption and X-ray total-scattering measurements on ytterbium-doped CsPbCl3. XANES shows that the dopant oxidation state is exclusively Yb3+, and a combination of Yb L3 and Pb L3 EXAFS shows that this Yb3+ substitutes exclusively at Pb2+ sites, where it adopts a pseudo-octahedral [YbCl6]3- coordination environment. Shell-by-shell fits to the data show a short Yb-Cl bond distance of 2.58 Å compared to the Pb-Cl bond distance of 2.83 Å. We confirm this finding by X-ray pair distribution function analysis, which also shows evidence of additional Pb2+ vacancy formation induced by Yb3+ doping. We evaluate whether this is the primary mechanism of charge compensation using simulated EXAFS and pair distribution function data for several computed defect structures. Together, these results resolve the local dopant structures and charge-compensation mechanisms in lanthanide-doped all-inorganic lead-halide perovskites, and, as such, significantly advance the understanding of structure-function relationships in this important class of materials.
Kluherz, Kyle (ORCID:0000000279865167)↗