Structure of amorphous Ge8Sb2Te11: GeTe-Sb2Te3 alloys and optical storage

The amorphous structure of Ge8Sb2Te11, an alloy used in the Blu-ray Disc, the de facto successor to digital versatile disk (DVD) optical storage, has been characterized by large-scale (630 atoms, 0.4 ns) density-functional/molecular-dynamics simulations using the new PBEsol approximation for the exchange-correlation energy functional. The geometry and electronic structure agree well with available x-ray diffraction data and photoelectron measurements. The total coordination numbers are Ge: 4.0, Sb: 3.7, and Te: 2.9, and the Ge-Ge partial coordination number is 0.7. Most atoms (particularly Sb) prefer octahedral coordination but 42% of Ge atoms are "tetrahedral." Structural details, including ring statistics, local coordination, and cavities (12% of total volume), are strikingly similar to those of Ge2Sb2Te5, which is used in DVD-random access memory. The presence of less than 10% Sb atoms leads to significant changes from GeTe

Using remote substituents to control solution structure and anion binding in lanthanide complexes.

A study of the anion-binding properties of three structurally related lanthanide complexes, which all contain chemically identical anion-binding motifs, has revealed dramatic differences in their anion affinity. These arise as a consequence of changes in the substitution pattern on the periphery of the molecule, at a substantial distance from the binding pocket. Herein, we explore these remote substituent effects and explain the observed behaviour through discussion of the way in which remote substituents can influence and control the global structure of a molecule through their demands upon conformational space. Peripheral modifications to a binuclear lanthanide motif derived from α,α′-bis(DO3 Ayl)-m-xylene are shown to result in dramatic changes to the binding constant for isophthalate. In this system, the parent compound displays considerable conformational flexibility, yet can be assumed to bind to isophthalate through a well-defined conformer. Addition of steric bulk remote from the binding site restricts conformational mobility, giving rise to an increase in binding constant on entropic grounds as long as the ideal binding conformation is not excluded from the available range of conformers

Using Remote Substituents to Control Solution Structure and Anion Binding in Lanthanide Complexes

A study of the anion-binding properties of three structurally related lanthanide complexes, which all contain chemically identical anion-binding motifs, has revealed dramatic differences in their anion affinity. These arise as a consequence of changes in the substitution pattern on the periphery of the molecule, at a substantial distance from the binding pocket. Herein, we explore these remote substituent effects and explain the observed behaviour through discussion of the way in which remote substituents can influence and control the global structure of a molecule through their demands upon conformational space. Peripheral modifications to a binuclear lanthanide motif derived from α,α′-bis(DO3 Ayl)-m-xylene are shown to result in dramatic changes to the binding constant for isophthalate. In this system, the parent compound displays considerable conformational flexibility, yet can be assumed to bind to isophthalate through a well-defined conformer. Addition of steric bulk remote from the binding site restricts conformational mobility, giving rise to an increase in binding constant on entropic grounds as long as the ideal binding conformation is not excluded from the available range of conformers

The Atacama Cosmology Telescope: Modeling the Gas Thermodynamics in BOSS CMASS galaxies from Kinematic and Thermal Sunyaev-Zel'dovich Measurements

The thermal and kinematic Sunyaev-Zel'dovich effects (tSZ, kSZ) probe the thermodynamic properties of the circumgalactic and intracluster medium (CGM and ICM) of galaxies, groups, and clusters, since they are proportional, respectively, to the integrated electron pressure and momentum along the line-of-sight. We present constraints on the gas thermodynamics of CMASS galaxies in the Baryon Oscillation Spectroscopic Survey (BOSS) using new measurements of the kSZ and tSZ signals obtained in a companion paper. Combining kSZ and tSZ measurements, we measure within our model the amplitude of energy injection $\epsilon M_\star c^2$, where $M_\star$ is the stellar mass, to be $\epsilon=(40\pm9)\times10^{-6}$, and the amplitude of the non-thermal pressure profile to be $\alpha_{\rm Nth}<0.2$ (2$\sigma$), indicating that less than 20% of the total pressure within the virial radius is due to a non-thermal component. We estimate the effects of including baryons in the modeling of weak-lensing galaxy cross-correlation measurements using the best fit density profile from the kSZ measurement. Our estimate reduces the difference between the original theoretical model and the weak-lensing galaxy cross-correlation measurements in arXiv:1611.08606 by half, but does not fully reconcile it. Comparing the kSZ and tSZ measurements to cosmological simulations, we find that they under predict the CGM pressure and to a lesser extent the CGM density at larger radii. This suggests that the energy injected via feedback models in the simulations that we compared against does not sufficiently heat the gas at these radii. We do not find significant disagreement at smaller radii. These measurements provide novel tests of current and future simulations. This work demonstrates the power of joint, high signal-to-noise kSZ and tSZ observations, upon which future cross-correlation studies will improve.Comment: Accepted for publication in Physical Review D. Editors' Suggestion. New Fig. 1-2, Tab.

Atacama Cosmology Telescope: Weighing Distant Clusters with the Most Ancient Light

We use gravitational lensing of the cosmic microwave background (CMB) to measure the mass of the most distant blindly selected sample of galaxy clusters on which a lensing measurement has been performed to date. In CMB data from the the Atacama Cosmology Telescope and the Planck satellite, we detect the stacked lensing effect from 677 near-infrared-selected galaxy clusters from the Massive and Distant Clusters of WISE Survey (MaDCoWS), which have a mean redshift of ⟨z⟩ = 1.08. There are currently no representative optical weak lensing measurements of clusters that match the distance and average mass of this sample. We detect the lensing signal with a significance of 4.2σ. We model the signal with a halo model framework to find the mean mass of the population from which these clusters are drawn. Assuming that the clusters follow Navarro–Frenk–White (NFW) density profiles, we infer a mean mass of ⟨M_(500c)⟩ = (1.7±0.4)×10¹⁴M⊙. We consider systematic uncertainties from cluster redshift errors, centering errors, and the shape of the NFW profile. These are all smaller than 30% of our reported uncertainty. This work highlights the potential of CMB lensing to enable cosmological constraints from the abundance of distant clusters populating ever larger volumes of the observable universe, beyond the capabilities of optical weak lensing measurements

The Atacama Cosmology Telescope: Combined kinematic and thermal Sunyaev-Zel'dovich measurements from BOSS CMASS and LOWZ halos

The scattering of cosmic microwave background (CMB) photons off the free-electron gas in galaxies and clusters leaves detectable imprints on high resolution CMB maps: the thermal and kinematic Sunyaev-Zel'dovich effects (tSZ and kSZ respectively). We use combined microwave maps from the Atacama Cosmology Telescope (ACT) DR5 and Planck in combination with the CMASS and LOWZ galaxy catalogs from the Baryon Oscillation Spectroscopic Survey (BOSS DR10 and DR12), to study the gas associated with these galaxy groups. Using individual reconstructed velocities, we perform a stacking analysis and reject the no-kSZ hypothesis at 6.5$\sigma$, the highest significance to date. This directly translates into a measurement of the electron number density profile, and thus of the gas density profile. Despite the limited signal to noise, the measurement shows at high significance that the gas density profile is more extended than the dark matter density profile, for any reasonable baryon abundance (formally $>90\sigma$ for the cosmic baryon abundance). We simultaneously measure the tSZ signal, i.e. the electron thermal pressure profile of the same CMASS objects, and reject the no-tSZ hypothesis at 10$\sigma$. We combine tSZ and kSZ measurements to estimate the electron temperature to 20% precision in several aperture bins, and find it comparable to the virial temperature. In a companion paper, we analyze these measurements to constrain the gas thermodynamics and the properties of feedback inside galaxy groups. We present the corresponding LOWZ measurements in this paper, ruling out a null kSZ (tSZ) signal at 2.9 (13.9)$\sigma$, and leave their interpretation to future work. Our stacking software ThumbStack is publicly available at https://github.com/EmmanuelSchaan/ThumbStack and directly applicable to future Simons Observatory and CMB-S4 data.Comment: Accepted in Physical Review D, Editors' Suggestio

The Atacama Cosmology Telescope: DR6 Gravitational Lensing Map and Cosmological Parameters

We present cosmological constraints from a gravitational lensing mass map covering 9400 sq. deg. reconstructed from CMB measurements made by the Atacama Cosmology Telescope (ACT) from 2017 to 2021. In combination with BAO measurements (from SDSS and 6dF), we obtain the amplitude of matter fluctuations $\sigma_8 = 0.819 \pm 0.015$ at 1.8% precision, $S_8\equiv\sigma_8({\Omega_{\rm m}}/0.3)^{0.5}=0.840\pm0.028$ and the Hubble constant $H_0= (68.3 \pm 1.1)\, \text{km}\,\text{s}^{-1}\,\text{Mpc}^{-1}$ at 1.6% precision. A joint constraint with CMB lensing measured by the Planck satellite yields even more precise values: $\sigma_8 = 0.812 \pm 0.013$, $S_8\equiv\sigma_8({\Omega_{\rm m}}/0.3)^{0.5}=0.831\pm0.023$ and $H_0= (68.1 \pm 1.0)\, \text{km}\,\text{s}^{-1}\,\text{Mpc}^{-1}$. These measurements agree well with $\Lambda$CDM-model extrapolations from the CMB anisotropies measured by Planck. To compare these constraints to those from the KiDS, DES, and HSC galaxy surveys, we revisit those data sets with a uniform set of assumptions, and find $S_8$ from all three surveys are lower than that from ACT+Planck lensing by varying levels ranging from 1.7-2.1$\sigma$. These results motivate further measurements and comparison, not just between the CMB anisotropies and galaxy lensing, but also between CMB lensing probing $z\sim 0.5-5$ on mostly-linear scales and galaxy lensing at $z\sim 0.5$ on smaller scales. We combine our CMB lensing measurements with CMB anisotropies to constrain extensions of $\Lambda$CDM, limiting the sum of the neutrino masses to $\sum m_{\nu} < 0.12$ eV (95% c.l.), for example. Our results provide independent confirmation that the universe is spatially flat, conforms with general relativity, and is described remarkably well by the $\Lambda$CDM model, while paving a promising path for neutrino physics with gravitational lensing from upcoming ground-based CMB surveys.Comment: 30 pages, 16 figures, prepared for submission to ApJ. Cosmological likelihood data is here: https://lambda.gsfc.nasa.gov/product/act/actadv_prod_table.html ; likelihood software is here: https://github.com/ACTCollaboration/act_dr6_lenslike . Also see companion papers Qu et al and MacCrann et al. Mass maps will be released when papers are publishe

The Atacama Cosmology Telescope: High-resolution component-separated maps across one-third of the sky

Observations of the millimeter sky contain valuable information on a number of signals, including the blackbody cosmic microwave background (CMB), Galactic emissions, and the Compton-$y$ distortion due to the thermal Sunyaev-Zel'dovich (tSZ) effect. Extracting new insight into cosmological and astrophysical questions often requires combining multi-wavelength observations to spectrally isolate one component. In this work, we present a new arcminute-resolution Compton-$y$ map, which traces out the line-of-sight-integrated electron pressure, as well as maps of the CMB in intensity and E-mode polarization, across a third of the sky (around 13,000 sq.~deg.). We produce these through a joint analysis of data from the Atacama Cosmology Telescope (ACT) Data Release 4 and 6 at frequencies of roughly 93, 148, and 225 GHz, together with data from the \textit{Planck} satellite at frequencies between 30 GHz and 545 GHz. We present detailed verification of an internal linear combination pipeline implemented in a needlet frame that allows us to efficiently suppress Galactic contamination and account for spatial variations in the ACT instrument noise. These maps provide a significant advance, in noise levels and resolution, over the existing \textit{Planck} component-separated maps and will enable a host of science goals including studies of cluster and galaxy astrophysics, inferences of the cosmic velocity field, primordial non-Gaussianity searches, and gravitational lensing reconstruction of the CMB.Comment: The Compton-y map and associated products will be made publicly available upon publication of the paper. The CMB T and E mode maps will be made available when the DR6 maps are made publi