269 research outputs found
Emergence of topological electronic phases in elemental lithium under pressure
Lithium, a prototypical simple metal under ambient conditions, has a
surprisingly rich phase diagram under pressure, taking up several structures
with reduced symmetry, low coordination numbers, and even semiconducting
character with increasing density. Using first-principles calculations, we
demonstrate that some predicted high-pressure phases of elemental Li also host
topological electronic structures. Beginning at 80 GPa and coincident with a
transition to the Pbca phase, we find Li to be a Dirac nodal line semimetal. We
further calculate that Li retains linearly-dispersive energy bands in
subsequent predicted higher pressure phases, and that it exhibits a Lifshitz
transition between two Cmca phases at 220 GPa. The Fd-3m phase at 500 GPa forms
buckled honeycomb layers that give rise to a Dirac crossing 1 eV below the
Fermi energy. The well-isolated topological nodes near the Fermi level in these
phases result from increasing p-orbital character with density at the Fermi
level, itself a consequence of rising 1s core wavefunction overlap, and a
preference for nonsymmorphic symmetries in the crystal structures favored at
these pressures. Our results provide evidence that under pressure, bulk 3D
materials with light elements, or even pure elemental systems, can undergo
topological phase transitions hosting nontrivial topological properties near
the Fermi level with measurable consequences; and that, through pressure, we
can access these novel phases in elemental lithium.Comment: 5 pages, 5 figures, accepted for publicatio
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An automatically curated first-principles database of ferroelectrics.
Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. We contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena
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Tuning the bandgap of Cs2AgBiBr6 through dilute tin alloying.
The promise of lead halide hybrid perovskites for optoelectronic applications makes finding less-toxic alternatives a priority. The double perovskite Cs2AgBiBr6 (1) represents one such alternative, offering long carrier lifetimes and greater stability under ambient conditions. However, the large and indirect 1.95 eV bandgap hinders its potential as a solar absorber. Here we report that alloying crystals of 1 with up to 1 atom% Sn results in a bandgap reduction of up to ca. 0.5 eV while maintaining low toxicity. Crystals can be alloyed with up to 1 atom% Sn and the predominant substitution pathway appears to be a ∼2 : 1 substitution of Sn2+ and Sn4+ for Ag+ and Bi3+, respectively, with Ag+ vacancies providing charge compensation. Spincoated films of 1 accommodate a higher Sn loading, up to 4 atom% Sn, where we see mostly Sn2+ substitution for both Ag+ and Bi3+. Density functional theory (DFT) calculations ascribe the bandgap redshift to the introduction of Sn impurity bands below the conduction band minimum of the host lattice. Using optical absorption spectroscopy, photothermal deflection spectroscopy, X-ray absorption spectroscopy, 119Sn NMR, redox titration, single-crystal and powder X-ray diffraction, multiple elemental analysis and imaging techniques, and DFT calculations, we provide a detailed analysis of the Sn content and oxidation state, dominant substitution sites, and charge-compensating defects in Sn-alloyed Cs2AgBiBr6 (1:Sn) crystals and films. An understanding of heterovalent alloying in halide double perovskites opens the door to a wider breadth of potential alloying agents for manipulating their band structures in a predictable manner
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Mining Disaggregase Sequence Space to Safely Counter TDP-43, FUS, and α-Synuclein Proteotoxicity.
Hsp104 is an AAA+ protein disaggregase, which can be potentiated via diverse mutations in its autoregulatory middle domain (MD) to mitigate toxic misfolding of TDP-43, FUS, and α-synuclein implicated in fatal neurodegenerative disorders. Problematically, potentiated MD variants can exhibit off-target toxicity. Here, we mine disaggregase sequence space to safely enhance Hsp104 activity via single mutations in nucleotide-binding domain 1 (NBD1) or NBD2. Like MD variants, NBD variants counter TDP-43, FUS, and α-synuclein toxicity and exhibit elevated ATPase and disaggregase activity. Unlike MD variants, non-toxic NBD1 and NBD2 variants emerge that rescue TDP-43, FUS, and α-synuclein toxicity. Potentiating substitutions alter NBD1 residues that contact ATP, ATP-binding residues, or the MD. Mutating the NBD2 protomer interface can also safely ameliorate Hsp104. Thus, we disambiguate allosteric regulation of Hsp104 by several tunable structural contacts, which can be engineered to spawn enhanced therapeutic disaggregases with minimal off-target toxicity
A Cautionary Tale: MARVELS Brown Dwarf Candidate Reveals Itself To Be A Very Long Period, Highly Eccentric Spectroscopic Stellar Binary
We report the discovery of a highly eccentric, double-lined spectroscopic
binary star system (TYC 3010-1494-1), comprising two solar-type stars that we
had initially identified as a single star with a brown dwarf companion. At the
moderate resolving power of the MARVELS spectrograph and the spectrographs used
for subsequent radial-velocity (RV) measurements (R ~ <30,000), this particular
stellar binary mimics a single-lined binary with an RV signal that would be
induced by a brown dwarf companion (Msin(i)~50 M_Jup) to a solar-type primary.
At least three properties of this system allow it to masquerade as a single
star with a very low-mass companion: its large eccentricity (e~0.8), its
relatively long period (P~238 days), and the approximately perpendicular
orientation of the semi-major axis with respect to the line of sight (omega~189
degrees). As a result of these properties, for ~95% of the orbit the two sets
of stellar spectral lines are completely blended, and the RV measurements based
on centroiding on the apparently single-lined spectrum is very well fit by an
orbit solution indicative of a brown dwarf companion on a more circular orbit
(e~0.3). Only during the ~5% of the orbit near periastron passage does the
true, double-lined nature and large RV amplitude of ~15 km/s reveal itself. The
discovery of this binary system is an important lesson for RV surveys searching
for substellar companions; at a given resolution and observing cadence, a
survey will be susceptible to these kinds of astrophysical false positives for
a range of orbital parameters. Finally, for surveys like MARVELS that lack the
resolution for a useful line bisector analysis, it is imperative to monitor the
peak of the cross-correlation function for suspicious changes in width or
shape, so that such false positives can be flagged during the candidate vetting
process.Comment: 16 pages, 11 figures, 6 table
In vivo Evaluation of a Newly Synthesized Acetylcholinesterase Inhibitor in a Transgenic Drosophila Model of Alzheimer’s Disease
Alzheimer’s disease is a neurodegenerative disease characterized by disrupted memory, learning functions, reduced life expectancy, and locomotor dysfunction, as a result of the accumulation and aggregation of amyloid peptides that cause neuronal damage in neuronal circuits. In the current study, we exploited a transgenic Drosophila melanogaster line, expressing amyloid-β peptides to investigate the efficacy of a newly synthesized acetylcholinesterase inhibitor, named XJP-1, as a potential AD therapy. Behavioral assays and confocal microscopy were used to characterize the drug effect on AD symptomatology and amyloid peptide deposition. The symptomatology induced in this particular transgenic model recapitulates the scenario observed in human AD patients, showing a shortened lifespan and reduced locomotor functions, along with a significant accumulation of amyloid plaques in the brain. XJP-1 treatment resulted in a significant improvement of AD symptoms and a reduction of amyloid plaques by diminishing the amyloid aggregation rate. In comparison with clinically effective AD drugs, our results demonstrated that XJP-1 has similar effects on AD symptomatology, but at 10 times lower drug concentration than donepezil. It also showed an earlier beneficial effect on the reduction of amyloid plaques at 10 days after drug treatment, as observed for donepezil at 20 days, while the other drugs tested have no such effect. As a novel and potent AChE inhibitor, our study demonstrates that inhibition of the enzyme AChE by XJP-1 treatment improves the amyloid-induced symptomatology in Drosophila, by reducing the number of amyloid plaques within the fruit fly CNS. Thus, compound XJP-1 has the therapeutic potential to be further investigated for the treatment of AD
Risk factors for late bowel and bladder toxicities in NRG Oncology prostate cancer trials of high-risk patients: A meta-analysis of physician-rated toxicities
Purpose: A meta-analysis of sociodemographic variables and their association with late (\u3e180 days from start of radiation therapy[RT]) bowel, bladder, and clustered bowel and bladder toxicities was conducted in patients with high-risk (clinical stages T2c-T4b or Gleason score 8-10 or prostate-specific antigen level \u3e20) prostate cancer.
Methods and materials: Three NRG trials (RTOG 9202, RTOG 9413, and RTOG 9406) that accrued from 1992 to 2000 were used. Late toxicities were measured with the Radiation Therapy Oncology Group Late Radiation Morbidity Scale. After controlling for study, age, Karnofsky Performance Status, and year of accrual, sociodemographic variables were added to the model for each outcome variable of interest in a stepwise fashion using the Fine-Gray regression models with an entry criterion of 0.05.
Results: A total of 2432 patients were analyzed of whom most were Caucasian (76%), had a KPS score of 90 to 100 (92%), and received whole-pelvic RT+HT (67%). Of these patients, 13 % and 16% experienced late grade ≥2 bowel and bladder toxicities, respectively, and 2% and 3% experienced late grade ≥3 bowel and bladder toxicities, respectively. Late grade ≥2 clustered bowel and bladder toxicities were seen in approximately 1% of patients and late grade ≥3 clustered toxicities were seen in 2 patients (
Conclusions: Patients with high-risk prostate cancer who receive whole-pelvic RT+LT HT are more likely to have a grade ≥2 bowel toxicity than those who receive prostate-only RT. LT bowel and bladder toxicities were infrequent. Future studies will need to confirm these findings utilizing current radiation technology and patient-reported outcomes
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