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Two-dimensional (2D) Janus materials hold a great importance in spintronic and valleytronic applications due to their unique lattice structures and emergent properties. They intrinsically exhibit both an in-plane inversion and out-of-plane mirror symmetry breakings, which offer a new degree of freedom to electrons in the material. One of the main limitations in the multifunctional applications of these materials is, however, that, they are usually non-magnetic in nature. Here, using first-principles calculations, we propose to induce magnetic degree of freedom in non-magnetic WSTe via doping with transition metal (TM) elements -- Fe, Mn and Co. Further, we comprehensively probe the electronic, spintronic and valleytronic properties in these systems. Our simulations predict intrinsic Rashba and Zeeman-type spin splitting in pristine WSTe. The obtained Rashba parameter is $\sim$ 422 meV\AA\; along the $\Gamma - K$ direction. Our study shows a strong dependence on uniaxial and biaxial strains where we observe an enhancement of $\sim$ 2.1\% with 3\% biaxial compressive strain. The electronic structure of TM-substituted WSTe reveals half-metallic nature for 6.25 and 18.75\% of Fe, 25\% of Mn, and 18.75 and 25\% of Co structures, which leads to 100\% spin polarization. The obtained values of valley polarization 65, 54.4 and 46.3 meV for 6.25\% of Fe, Mn and Co, respectively, are consistent with the literature data for other Janus materials. Further, our calculations show a strain dependent tunability of valley polarization, where we find an increasing (decreasing) trend with uniaxial and biaxial tensile (compressive) strains. We observed a maximum enhancement of $\sim$ 1.72\% for 6.25\% of Fe on application of 3\% biaxial tensile strain., Comment: 13 figure, 3 tables

The ZrSiS-class of layered materials offer interesting topological and magnetic characteristics suitable for spintronics applications. In this work, we have synthesized a polycrystalline NdBiTe using solid-state reaction technique and have examined the magnetic properties in 2 - 300 K temperature range using temperature and field-dependent magnetization measurements. Our magnetic and specific heat data demonstrates a long-range antiferromagnetic ordering in the material below 4.5 K. Furthermore, our isothermal magnetization data show a signature of spin-reorientation below Neel temperature. The observed nonlinearity in inverse susceptibility vs temperature data, and a hump in specific heat in 5-20 K range, indicate the existence of crystal field splitting in the material. Our transport properties measurements show the metallic behavior with positive magnetoresistance in the temperature range of 2 - 300 K. The observed rise in resistivity as function of temperature below Neel temperature infers the strongly correlated fermions, which is consistent with the observed large Sommerfeld coefficient. Consistent with experimental results, our first-principles calculations predict an antiferromagnetic semimetallic nature of NdBiTe. Further, our spin-orbit coupled simulations of electronic structure show a signature of weak topological nature of the material., Comment: 17 pages, 10 Figures

We implement the Fock-space perturbed relativistic coupled-cluster theory to compute the electric dipole polarizability of ground and low lying excited states, and nuclear spin-dependent parity violating (NSD-PNC) transition amplitudes in Cs. Moreover, to check the accuracy of the wavefunctions used in the calculations, we compute the excitation energies, E1 transition amplitudes and magnetic dipole hyperfine constants for ground and low lying excited states. To improve the accuracy of the computed properties, we have incorporated the corrections from the relativistic and QED effects in our calculations. The contributions from triple excitations are accounted perturbatively. Our results on excitation energies, E1 transition amplitudes and hyperfine constants are in good agreement with the available experimental results. Our polarizability results using FS-PRCC theory match well with the experimental values. The values of parity-violating transition amplitudes from our calculations are, in general, on the lower side of the previous values. From the detail analysis of electron correlations, we find that the corrections from the Breit interaction and QED effects are important to get accurate results of NSD-PNC amplitudes in Cs. The largest cumulative contribution from the Breit and QED corrections is found to be $\approx$ 3.2\% of the total value. The upper bound on the theoretical uncertainty in our calculated NSD-PNC amplitudes is estimated to be about 1\%., Comment: 17 pages, 10 tables, 14 figures

Wi-Fi devices, akin to passive radars, can discern human activities within indoor settings due to the human body's interaction with electromagnetic signals. Current Wi-Fi sensing applications predominantly employ data-driven learning techniques to associate the fluctuations in the physical properties of the communication channel with the human activity causing them. However, these techniques often lack the desired flexibility and transparency. This paper introduces DeepProbHAR, a neuro-symbolic architecture for Wi-Fi sensing, providing initial evidence that Wi-Fi signals can differentiate between simple movements, such as leg or arm movements, which are integral to human activities like running or walking. The neuro-symbolic approach affords gathering such evidence without needing additional specialised data collection or labelling. The training of DeepProbHAR is facilitated by declarative domain knowledge obtained from a camera feed and by fusing signals from various antennas of the Wi-Fi receivers. DeepProbHAR achieves results comparable to the state-of-the-art in human activity recognition. Moreover, as a by-product of the learning process, DeepProbHAR generates specialised classifiers for simple movements that match the accuracy of models trained on finely labelled datasets, which would be particularly costly., Comment: 8 pages, 9 figures, accepted at 27th International Conference on Information Fusion (FUSION 2024)

Wi-Fi devices can effectively be used as passive radar systems that sense what happens in the surroundings and can even discern human activity. We propose, for the first time, a principled architecture which employs Variational Auto-Encoders for estimating a latent distribution responsible for generating the data, and Evidential Deep Learning for its ability to sense out-of-distribution activities. We verify that the fused data processed by different antennas of the same Wi-Fi receiver results in increased accuracy of human activity recognition compared with the most recent benchmarks, while still being informative when facing out-of-distribution samples and enabling semantic interpretation of latent variables in terms of physical phenomena. The results of this paper are a first contribution toward the ultimate goal of providing a flexible, semantic characterisation of black-swan events, i.e., events for which we have limited to no training data., Comment: 8 pages, 10 figures, accepted at 26th International Conference on Information Fusion (FUSION 2023)

We have implemented an all-particle multireference Fock-space relativistic coupled-cluster theory to probe $6s^2{\;^1}S_{0} - 6s6p{\;^3P^o_{0}}$ clock transition in an even isotope of Pb$^{2+}$. We have computed, excitation energy for several low lying states, E1 and M1 transition amplitudes, and the lifetime of the clock state. Moreover, we have also calculated the ground state dipole polarizability using perturbed relativistic coupled-cluster theory. To improve the accuracy of results, we incorporated the corrections from the relativistic and QED effects in all our calculations. The contributions from triple excitations are accounted perturbatively. Our computed excitation energies are in excellent agreement with the experimental values for all the states. Our result for lifetime, $9.76\times10^{6}$ s, of clock state is $\approx$ 8.5\% larger than the previous value using CI+MBPT [Phys. Rev. Lett. {\bf 127}, 013201 (2021)]. Based on our analysis, we find that the contributions from the {\em valence-valence} correlations arising from higher energy configurations and the corrections from the perturbative triples and QED effects are essential to get accurate clock transition properties in Pb$^{2+}$. Our computed value of dipole polarizability is in good agreement with the available theoretical and experimental data., Comment: 8 tables, 4 figures

Robots and autonomous systems require an understanding of complex events (CEs) from sensor data to interact with their environments and humans effectively. Traditional end-to-end neural architectures, despite processing sensor data efficiently, struggle with long-duration events due to limited context sizes and reasoning capabilities. Recent advances in neuro-symbolic methods, which integrate neural and symbolic models leveraging human knowledge, promise improved performance with less data. This study addresses the gap in understanding these approaches' effectiveness in complex event detection (CED), especially in temporal reasoning. We investigate neural and neuro-symbolic architectures' performance in a multimodal CED task, analyzing IMU and acoustic data streams to recognize CE patterns. Our methodology includes (i) end-to-end neural architectures for direct CE detection from sensor embeddings, (ii) two-stage concept-based neural models mapping sensor embeddings to atomic events (AEs) before CE detection, and (iii) a neuro-symbolic approach using a symbolic finite-state machine for CE detection from AEs. Empirically, the neuro-symbolic architecture significantly surpasses purely neural models, demonstrating superior performance in CE recognition, even with extensive training data and ample temporal context for neural approaches.

The multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical and magneto-optical are of keen interest to several practical implications. In the roadmap of designing such materials, in the present work, using density functional theory based first-principles calculations, we have investigated the functional properties of transition metal substituted-NBT. Our calculations predict the emergence of half-metallic ferromagnetism in the system. A nonzero magnetic moment of 1.49 $\mu_{\rm B}/{\rm f.u.}$ is obtained for 25\% concentration of Ni. Our data on optical properties for pure NBT is in excellent agreement with available theory and experiments. For Ni-NBT, we observed a diverging nature of static dielectric constant, which could be attributed to the induced metallic character in the material. Our simulations on MOKE predict a significant Kerr signal of 0.7$^\circ$ for 6.25\% Ni-concentration., Comment: 8 figures, 2 tables

High lattice thermal conductivity in half-Heusler alloys has been the major bottleneck in thermoelectric applications. Disordered half-Heusler alloys could be a plausible alternative to this predicament. In this paper, utilizing first-principles simulations, we have demonstrated the low lattice thermal conductivity in two such phases, NbFe$_{0.5}$Ni$_{0.5}$Sn and TaFe$_{0.5}$Ni$_{0.5}$Sn, in comparison to well-known half-Heusler alloy TiCoSb. We trace the low thermal conductivity to their short phonon lifetime, originating from the interaction among acoustic and low-lying optical phonons. We recommend nanostructuring as an effective route in further diminishing the lattice thermal conductivity. We further predict that these alloys can be best used in the temperature range 400-600~K and carrier concentration of less than 10$^{21}$ carriers cm$^{-3}$. We found $\sim$35\% and $\sim$17\% enhancement in $ZT$ for NbFe$_{0.5}$Ni$_{0.5}$Sn and TaFe$_{0.5}$Ni$_{0.5}$Sn, respectively, as compared to TiCoSb. We are optimistic of the findings and believe these materials would attract experimental investigations., Comment: 8 figures, 2 tables

Zintl phases are excellent thermoelectric prospects to put the waste heat to good use. In the quest of the same, using first-principles methods combined with Boltzmann transport theory, we explored two recent phases NaSrSb and NaBaSb. We found low lattice thermal conductivity of 1.9 and 1.3 W m$^{-1}$ K$^{-1}$ at 300~K for NaSrSb and NaBaSb, respectively, which are of the same order as other potential Zintl phases such as Sr$_3$AlSb$_3$ and BaCuSb. We account for such low values to short phonon lifetimes, small phonon group velocities, and lattice anharmonicity in the crystal structure. The calculated electrical transport parameters based on acoustic deformation potential, ionized impurity, and polar optical phonon scattering mechanisms reveal large Seebeck coefficients for both materials. Further, we obtain a high figure of merit of ZT$\sim$2.0 at 900~K for \textit{n}-type NaSrSb. On the other hand, the figure of merit of \textit{n}-type NaBaSb surpasses the unity. We are optimistic about our findings and believe our work would set a basis for future experimental investigations., Comment: 10 figures, 1 table

We have developed a Fock-space relativistic coupled-cluster theory based method for the calculation of electric dipole polarizability of one-valence atoms and ions. We employ this method to compute the ground-state and spin-orbit coupled excited state electric dipole polarizability of Al and In. To check the quality of many-electron wavefunctions, we also compute the excitation energies of some low-lying states of Al and In. The effects of Breit interaction and QED corrections from the Uehling potential and the self-energy are included to improve the accuracy of $\alpha$ further. Our recommended value of ground-state $\alpha$ for both atoms are in good agreement with the previous theoretical results. From our computations, we find that more than 65\% of contributions come from the dipolar mixing of $3p$($5p$) with $3d$($5d$) and $4s$($6s$)-electrons for Al(In). The largest Breit and QED contributions are found to be 1.3\% and 0.6\%, respectively., Comment: 17 pages, 15 figures, 6 tables

We employ a fully relativistic coupled-cluster theory to calculate the ground-state electric dipole polarizability and electron correlation energy of superheavy elements Cn, Nh$^+$ and Og. To assess the trend of electron correlation as function of $Z$, we also calculate the correlation energies for three lighter homologs--Zn, Cd and Hg; Ga$^+$, In$^+$ and Tl$^+$; Kr, Xe and Rn--for each superheavy elements. The relativistic effects and quantum electrodynamical corrections are included using the Dirac-Coulomb-Breit Hamiltonian with the corrections from the Uehling potential and the self-energy. The effects of triple excitations are considered perturbatively in the theory. Furthermore, large bases are used to test the convergence of results. Our recommended values of polarizability are in good agreement with previous theoretical results for all SHEs. From our calculations we find that the dominant contribution to polarizability is from the valence electrons in all superheavy elements. Except for Cn and Og, we observe a decreasing contribution from lighter to superheavy elements from the Breit interaction. For the corrections from the vacuum polarization and self-energy, we observe a trend of increasing contributions with $Z$. From energy calculations, we find that the second-order many-body perturbation theory overestimates the electron correlation energy for all the elements considered in this work., Comment: 15 pages, 12 tables, 10 figures