Calculating DMFT forces in ab-initio ultrasoft pseudopotential formalism

In this paper, we show how to calculate analytical atomic forces within self-consistent density functional theory + dynamical mean-field theory (DFT+DMFT) approach in the case when ultra-soft or norm-conserving pseudopotentials are used. We show how to treat the non-local projection terms arising within the pseudopotential formalism and circumvent the problem of non-orthogonality of the Kohn-Sham eigenvectors. Our approach is, in principle, independent of the DMFT solver employed, and here was tested with the Hubbard I solver. We benchmark our formalism by comparing against the forces calculated in Ce$_{2}$O$_{3}$ and PrO$_2$ by numerical differentiation of the total free energy, as well as by comparing the energy profiles against the numerically integrated analytical forces.Comment: 12 pages, 3 figure

Characterizing and Overcoming Surface Paramagnetism in Magnetoelectric Antiferromagnets

We use a combination of density functional theory and Monte Carlo calculations to calculate the surface magnetization in magnetoelectric $\mathrm{Cr_2O_3}$ at finite temperatures. Such antiferromagnets, lacking both inversion and time-reversal symmetries, are required by symmetry to posses an uncompensated magnetization density on particular surface terminations. Here, we first show that the uppermost layer of magnetic moments on the $(001)$ surface remain paramagnetic at the bulk N\'{e}el temperature, bringing the theoretical estimate of surface magnetization density in line with experiment. We demonstrate that the lower surface ordering temperature compared to bulk is a generic feature of surface magnetization when the termination reduces the effective Heisenberg coupling. We then propose two methods by which the surface magnetization in $\mathrm{Cr_2O_3}$ could be stabilised at higher temperatures. Specifically, we show that the effective coupling of surface magnetic ions can be drastically increased either by a different choice of surface Miller plane, or by $\mathrm{Fe}$ doping. Our findings provide an improved understanding of surface magnetization properties in AFMs.Comment: Supplementary material included as appendi

Mostly sunny : a forecast of tomorrow's power index research

Power index research has been a very active field in the last decades. Will this continue or are all the important questions solved? We argue that there are still many opportunities to conduct useful research with and on power indices. Positive and normative questions keep calling for theoretical and empirical attention. Technical and technological improvements are likely to boost applicability.Comment: 12 page

Species-independent bioassay for sensitive quantification of antiviral type I interferons

<p>Abstract</p> <p>Background</p> <p>Studies of the host response to infection often require quantitative measurement of the antiviral type I interferons (IFN-α/β) in biological samples. The amount of IFN is either determined via its ability to suppress a sensitive indicator virus, by an IFN-responding reporter cell line, or by ELISA. These assays however are either time-consuming and lack convenient readouts, or they are rather insensitive and restricted to IFN from a particular host species.</p> <p>Results</p> <p>An IFN-sensitive, <it>Renilla </it>luciferase-expressing Rift Valley fever virus (RVFV-Ren) was generated using reverse genetics. Human, murine and avian cells were tested for their susceptibility to RVFV-Ren after treatment with species-specific IFNs. RVFV-Ren was able to infect cells of all three species, and IFN-mediated inhibition of viral reporter activity occurred in a dose-dependent manner. The sensitivity limit was found to be 1 U/ml IFN, and comparison with a standard curve allowed to determine the activity of an unknown sample.</p> <p>Conclusions</p> <p>RVFV-Ren replicates in cells of several species and is highly sensitive to pre-treatment with IFN. These properties allowed the development of a rapid, sensitive, and species-independent antiviral assay with a convenient luciferase-based readout.</p

Present-day Mars' seismicity predicted from 3-D thermal evolution models of interior dynamics

©2018. American Geophysical UnionThe Interior Exploration using Seismic Investigations, Geodesy and Heat Transport mission, to be launched in 2018, will perform a comprehensive geophysical investigation of Mars in situ. The Seismic Experiment for Interior Structure package aims to detect global and regional seismic events and in turn offer constraints on core size, crustal thickness, and core, mantle, and crustal composition. In this study, we estimate the present‐day amount and distribution of seismicity using 3‐D numerical thermal evolution models of Mars, taking into account contributions from convective stresses as well as from stresses associated with cooling and planetary contraction. Defining the seismogenic lithosphere by an isotherm and assuming two end‐member cases of 573 K and the 1073 K, we determine the seismogenic lithosphere thickness. Assuming a seismic efficiency between 0.025 and 1, this thickness is used to estimate the total annual seismic moment budget, and our models show values between 5.7 × 1016 and 3.9 × 1019 Nm

Exploring the Effect of the Number of Hydrogen Atoms on the Properties of Lanthanide Hydrides by DMFT

Lanthanide hydrogen-rich materials have long been considered as one of the candidates with high-temperature superconducting properties in condensed matter physics, and have attracted great interest. Attempts to investigate the effects of different compositions of lanthanide hydrogen-rich materials are ongoing, with predictions and experimental studies in recent years having shown that substances such as LaH 10 , CeH 9 , and LaH 16 exhibit extremely high superconducting temperatures between 150-250 GPa. In particular, researchers have noted that in those materials an increase in the f character at the Fermi level leads to an increase in the superconducting temperature. Here, we further elaborate on the effect of the ratios of lanthanide to hydrogen in these substances with the aim to bring more clarity to the study of superhydrides in these extreme cases by comparing a variety of lanthanide hydrogen-rich materials with different ratios using the DMFT method, and provide ideas for later structural predictions and material property studies.Comment: 7pages, 5figure