Fabry-Pérot optical frequency comb based mm-wave RoF system using pilot-assisted equalizer.

The emergence of the millimeter wave (mm-Wave; 30 GHz to 300 GHz) frequency band holds a lot of promise for addressing the congestion at low frequency in future mobile networks. Among many mm-Wave generation schemes, optical heterodyning is considered one of the most promising approaches due to its scalability and potential for integration on chip. Employing optical frequency combs (OFC) for optical heterodyning alleviates the significant phase distortions/noise introduced by the optical sources. However, any residual phase noise in these systems can deteriorate the transmission performance. Here we demonstrate a high-capacity mm-Wave radio-over-fiber (RoF) system using Fabry-Pérot (FP) laser comb overcoming the typical limitations of this source. The temporal phase perturbation induced by the frequency fluctuation of the FP laser is theoretically analyzed, and then estimated and compensated by a pilot-based phase equalizer. Performance evaluation of the proposed phase equalizer is conducted through experiment and simulation. Enabled by the proposed compensation scheme, ten 200 MHz filtered orthogonal frequency division multiplexing (f-OFDM) signal bands modulated by 16-quadrature amplitude modulation (QAM) are transmitted over 10 km fiber, with the ability to serve multiple users. The transmission of 16-QAM modulated single carrier signals with 2 GBd and 8 Gbps data rate is also performed for comparison, which offers better resilience to phase noise, demonstrating the first commercial Quantum Well FP laser-based optical heterodyning mm-Wave RoF system for both multi-carrier and single carrier signals.

Copper and chlorpyrifos stress affect the gut microbiota of chironomid larvae (Propsilocerus akamusi).

Chironomids are characterized by their ubiquitous distribution, global diversity and tolerant ability to deal with environmental stressors. To our knowledge, this is the first study presenting the gut microbial structure of chironomid larvae and examining the microbial alteration induced by invading chlorpyrifos and copper with different dosages. Lethal bioassay displayed a significantly decreased percentage survival of Propsilocerus akamusi larvae exposed to 800 mg/L copper and 50 µg/L chlorpyrifos at 96 h. Larvae with deficient gut microbiota exhibited a depressed level of glutathione S-transferase activity after stressful exposure. The high-throughput 16S rRNA gene sequencing was adopted to investigate the community structure and it turned out that both copper and chlorpyrifos were able to generate distinguished variations of gut microbiota in the stressor-specific and concentration-dependent manner. Of note, the relative abundance of Comamonas, Stenotrophomonas, and Yersinia remarkably elevated in the presence of copper while chlorpyrifos exposure upregulated the prevalence of certain genera (e.g. Serratia). Flavobacterium was greatly attenuated in chlorpyrifos group with lethal dosage exhibiting more severe impacts. The predicted gene functions of the gut commensals differed between normal samples and those subjected to distinct toxins. Besides, more positive associations and limited modularity of microbial interactions were observed in stressor-challenged larvae, presenting a network with impaired complexity and stability. The appearance of either copper or chlorpyrifos exhibited strong positive correlations with genera belonging to Proteobacteria and Firmicutes. Collectively, this investigation introduces a general outline of gut microbiota obtained from chironomid individuals with latent adaptive tactics to nocuous factors (heavy metal and pesticide), which could build a fundamental basis for us to further explore the protective roles of chironomid gut bacterial colonizers in defending against aquatic contaminants.

Genome-Wide Identification of P450 Genes in Chironomid Propsilocerus akamusi Reveals Candidate Genes Involved in Gut Microbiota-Mediated Detoxification of Chlorpyrifos.

Chironomids commonly dominate macroinvertebrate assemblages in aquatic habitats and these non-biting midges are known for their ability to tolerate contaminants. Studies regarding the interplay between gut microbiota and host detoxification ability is currently a point of interest. Cytochrome P450s (P450s) are critical metabolic enzymes in which a subset is involved in xenobiotic detoxification. In this study, we first conducted an integrated global investigation of P450s based on the whole genomic sequence of Propsilocerus akamusi and retrieved a series of 64 P450 genes which were further classified into 4 clans and 25 families on the basis of phylogenetic relationships. With assistance of RNA-Seq and RT-qPCR validation, the expression profile of screened PaP450s in guts was compared between chlorpyrifos-challenged larvae with deficient gut microbiota (GD) and those with a conventional gut community (CV). An increasing prevalence of chlorpyrifos from sublethal to lethal dosages induced a greater mortality rate of individuals coupled with remarkable downregulation of 14 P450s in GD larval guts when compared to CV ones. Moreover, it turned out that the decreased level of PaCYP3998B1 and PaCYP3987D1 might imply impaired host endogenous detoxification capability potentiated by gut dysbiosis, reflected by a remarkably severe mortality in GD larvae treated with lethal chlorpyrifos. Collectively, our study unveiled candidate P450 genes that might be mediated by gut symbionts in chlorpyrifos-challenged P. akamusi larvae, possibly facilitating further understanding of the detoxified mechanism that chironomids might employ to alleviate poisonousness.

Strain-Modulated Slater-Mott Crossover of Pseudospin-Half Square-Lattice in (SrIrO_{3})_{1}/(SrTiO_{3})_{1} Superlattices.

We report on the epitaxial strain-driven electronic and antiferromagnetic modulations of a pseudospin-half square-lattice realized in superlattices of (SrIrO_{3})_{1}/(SrTiO_{3})_{1}. With increasing compressive strain, we find the low-temperature insulating behavior to be strongly suppressed with a corresponding systematic reduction of both the Néel temperature and the staggered moment. However, despite such a suppression, the system remains weakly insulating above the Néel transition. The emergence of metallicity is observed under large compressive strain but only at temperatures far above the Néel transition. These behaviors are characteristics of the Slater-Mott crossover regime, providing a unique experimental model system of the spin-half Hubbard Hamiltonian with a tunable intermediate coupling strength.

Emergent electric field control of phase transformation in oxide superlattices.

Electric fields can transform materials with respect to their structure and properties, enabling various applications ranging from batteries to spintronics. Recently electrolytic gating, which can generate large electric fields and voltage-driven ion transfer, has been identified as a powerful means to achieve electric-field-controlled phase transformations. The class of transition metal oxides provide many potential candidates that present a strong response under electrolytic gating. However, very few show a reversible structural transformation at room-temperature. Here, we report the realization of a digitally synthesized transition metal oxide that shows a reversible, electric-field-controlled transformation between distinct crystalline phases at room-temperature. In superlattices comprised of alternating one-unit-cell of SrIrO3 and La0.2Sr0.8MnO3, we find a reversible phase transformation with a 7% lattice change and dramatic modulation in chemical, electronic, magnetic and optical properties, mediated by the reversible transfer of oxygen and hydrogen ions. Strikingly, this phase transformation is absent in the constituent oxides, solid solutions and larger period superlattices. Our findings open up this class of materials for voltage-controlled functionality.

Ion Migration Studies in Exfoliated 2D Molybdenum Oxide via Ionic Liquid Gating for Neuromorphic Device Applications.

The formation of an electric double layer in ionic liquid (IL) can electrostatically induce charge carriers and/or intercalate ions in and out of the lattice which can trigger a large change of the electronic, optical, and magnetic properties of materials and even modify the crystal structure. We present a systematic study of ionic liquid gating of exfoliated 2D molybdenum trioxide (MoO3) devices and correlate the resultant electrical properties to the electrochemical doping via ion migration during the IL biasing process. A nearly 9 orders of magnitude modulation of the MoO3 conductivity is obtained for the two types of ionic liquids that are investigated. In addition, notably rapid on/off switching was realized through a lithium-containing ionic liquid whereas much slower modulation was induced via oxygen extraction/intercalation. Time of flight-secondary ion mass spectrometry confirms the Li intercalation. Density functional theory (DFT) calculations have been carried out to examine the underlying metallization mechanism. Results of short-pulse tests show the potential of these MoO3 devices as neuromorphic computing elements due to their synaptic plasticity.

Strain effects on oxygen vacancy energetics in KTaO3.

Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO3. We find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. These anisotropic diffusion processes can further enhance site preferences.

Atomic-scale control of magnetic anisotropy via novel spin-orbit coupling effect in La2/3Sr1/3MnO3/SrIrO3 superlattices.

Magnetic anisotropy (MA) is one of the most important material properties for modern spintronic devices. Conventional manipulation of the intrinsic MA, i.e., magnetocrystalline anisotropy (MCA), typically depends upon crystal symmetry. Extrinsic control over the MA is usually achieved by introducing shape anisotropy or exchange bias from another magnetically ordered material. Here we demonstrate a pathway to manipulate MA of 3d transition-metal oxides (TMOs) by digitally inserting nonmagnetic 5d TMOs with pronounced spin-orbit coupling (SOC). High-quality superlattices comprising ferromagnetic La2/3Sr1/3MnO3 (LSMO) and paramagnetic SrIrO3 (SIO) are synthesized with the precise control of thickness at the atomic scale. Magnetic easy-axis reorientation is observed by controlling the dimensionality of SIO, mediated through the emergence of a novel spin-orbit state within the nominally paramagnetic SIO.

Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces.

The emergence of two-dimensional metallic states at the LaAlO3/SrTiO3 (LAO/STO) heterostructure interface is known to occur at a critical thickness of four LAO layers. This insulator to-metal transition can be explained through the "polar catastrophe" mechanism arising from the divergence of the electrostatic potential at the LAO surface. Here, we demonstrate that nanostructuring can be effective in reducing or eliminating this critical thickness. Employing a modified "polar catastrophe" model, we demonstrate that the nanowire heterostructure electrostatic potential diverges more rapidly as a function of layer thickness than in a regular heterostructure. Our first-principles calculations indicate that for nanowire heterostructures a robust one-dimensional electron gas (1DEG) can be induced, consistent with recent experimental observations of 1D conductivity at LAO/STO steps. Similar to LAO/STO 2DEGs, we predict that the 1D charge density decays laterally within a few unit cells away from the nanowire; thus providing a mechanism for tuning the carrier dimensionality between 1D and 2D conductivity. Our work provides insight into the creation and manipulation of charge density at an oxide heterostructure interface and therefore may be beneficial for future nanoelectronic devices and for the engineering of novel quantum phases.

Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism, and Kinetics.

We investigate the solvation shell structures, the distribution of protonic defects, mechanistic details, kinetics, and dynamics of proton transfer for an excess proton in bulk water and for an excess proton in an aqueous solution of triethylene glycol (TEG) via Car-Parrinello molecular dynamics simulations. The PW91, PBE, and PBE with the Tkatchenko-Scheffler (TS) density-dependent dispersion functionals were used and compared for bulk water and the TEG-water mixtures. The excess proton is found to reside predominantly on water molecules but also resides on hydroxyl groups of TEG. The lifetimes associated with structural diffusion time scales of the protonated water were found to be on the order of ∼1 ps. All three functionals studied support the presolvation requirement for structural diffusion. The highest level of theory shows a reduction in the free energy barrier for water-water proton transfer in TEG-water mixtures compared to bulk water. The effect of TEG shows no strong change in the kinetics for TEG-water mixtures compared to bulk water for this same level of theory. The excess proton displays burst-rest behavior in the presence of TEG, similar to that found in bulk water. We find that the TEG chain disrupts the hydrogen-bond network, causing the solvation shell around water to be populated by TEG chain groups instead of other waters, reducing the rigidity of the hydrogen-bond network. Methylene is a dominant hydrogen bond donor for the protonated water in hydrogen-bond networks associated with proton transfer and structural diffusion. This is consistent with previous studies that have found the hydronium ion to be amphiphilic in nature and to have higher proton mobility at oil-water interfaces.

Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe.

The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in irradiated materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1.0a0 to 3.3a0 have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a0 by taking the average of the recombination distances from 80 simulation cases. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.

Composition dependent intrinsic defect structures in SrTiO3.

Intrinsic point defect complexes in SrTiO3 under different chemical conditions are studied using density functional theory. The Schottky defect complex consisting of nominally charged Sr, Ti and O vacancies is predicted to be the most stable defect structure in stoichiometric SrTiO3, with a relatively low formation energy of 1.64 eV per defect. In addition, the mechanisms of defect complex formation in nonstoichiometric SrTiO3 are investigated. Excess SrO leads to the formation of oxygen vacancies and a strontium-titanium antisite defect, while a strontium vacancy together with an oxygen vacancy and a titanium-strontium antisite defect are produced in an excess TiO2 environment. Since point defects, such as oxygen vacancies and cation antisite defects, are intimately related to the functionality of SrTiO3, these results provide guidelines for controlling the formation of intrinsic point defects and optimizing the functionality of SrTiO3 by controlling nonstoichiometric chemical compositions of SrO and TiO2 in experiments.

Solving the puzzle of <100> interstitial loop formation in bcc Iron.

The interstitial loop is a unique signature of radiation damage in structural materials for nuclear and other advanced energy systems. Unlike other bcc metals, two types of interstitial loops, 1/2<111> and <100>, are formed in bcc iron and its alloys. However, the mechanism by which <100> interstitial dislocation loops are formed has remained undetermined since they were first observed more than fifty years ago. We describe our atomistic simulations that have provided the first direct observation of <100> loop formation. The process was initially observed using our self-evolving atomistic kinetic Monte Carlo method, and subsequently confirmed using molecular dynamics simulations. Formation of <100> loops involves a distinctly atomistic interaction between two 1/2<111> loops, and does not follow the conventional assumption of dislocation theory, which is Burgers vector conservation between the reactants and the product. The process observed is different from all previously proposed mechanisms. Thus, our observations might provide a direct link between experiments and simulations and new insights into defect formation that may provide a basis to increase the radiation resistance of these strategic materials.

Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications.

The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.

Structure and diffusion of intrinsic defect complexes in LiNbO3 from density functional theory calculations.

Organized defect clusters in non-stoichiometric LiNbO3 are known to dominate macroscale ferroelectric properties; yet the detailed nature of these defects is currently unknown. Here, the relative stabilities of various defect cluster arrangements of lithium vacancies around a niobium antisite in LiNbO3 are determined using density functional theory combined with thermodynamic calculations. Their effects on the ferroelectricity of the system are also discussed. It is found that at room temperature the non-uniaxial dipole moments associated with the defect clusters could affect the properties of the system locally. The diffusion mechanism is predicted to be through first nearest neighbor jumps on the Li sublattice. The diffusivity of the lithium vacancy is found to be extremely low at room temperature, which indicates that the defect complexes should be rather stable.