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Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and active learning to systematically expand a quantum mechanical (QM) database while constructing MLFFs with increasing model complexity. Our MLFFs employ the moment tensor potential formalism. During this process, we quantitatively assessed structural properties, elastic properties, dimer potential energies, melting temperatures, phase stability, point defect formation energies, point defect migration energies, free surface energies, and generalized stacking fault (GSF) energies of Zr as predicted by our MLFFs. Unsurprisingly, model complexity has a positive correlation with prediction accuracy. We also find that the MLFFs wee able to predict the properties of out-of-sample configurations without directly including these specific configurations in the training dataset. Additionally, we generated 100 MLFFs of high complexity (1513 parameters each) that reached different local optima during training. Their predictions cluster around the benchmark DFT values, but subtle physical features such as the location of local minima on the GSFE surface are washed out by statistical noise. more...

Understanding the magnetism and its possible correlations to the topological properties has emerged as a forefront and difficult topic in studying magnetic Weyl semimetals. Co$_{3}$Sn$_{2}$S$_{2}$ is a newly discovered magnetic Weyl semimetal with a kagome lattice of cobalt ions and has triggered intense interest for rich fantastic phenomena. Here, we report the magnetic exchange couplings of Co$_{3}$Sn$_{2}$S$_{2}$ using inelastic neutron scattering and two density functional theory (DFT) based methods: constrained magnetism and multiple-scattering Green's function methods. Co$_{3}$Sn$_{2}$S$_{2}$ exhibits highly anisotropic magnon dispersions and linewidths below $T_{C}$, and paramagnetic excitations above $T_{C}$. The spin-wave spectra in the ferromagnetic ground state is well described by the dominant third-neighbor "across-hexagon" $J_{d}$ model. Our density functional theory calculations reveal that both the symmetry-allowed 120$^\circ$ antiferromagnetic orders support Weyl points in the intermediate temperature region, with distinct numbers and the locations of Weyl points. Our study highlights the important role Co$_{3}$Sn$_{2}$S$_{2}$ can play in advancing our understanding of kagome physics and exploring the interplay between magnetism and band topology., 5 pages, 4 figures, plus one supplementary material more...

Quantum interference on the kagome lattice generates electronic bands with narrow bandwidth, called flat bands. Crystal structures incorporating this lattice can host strong electron correlations with non-standard ingredients, but only if these bands lie at the Fermi level. In the six compounds with the CoSn structure type (FeGe, FeSn, CoSn, NiIn, RhPb, and PtTl) the transition metals form a kagome lattice. The two iron variants are robust antiferromagnets so we focus on the latter four and investigate their thermodynamic and transport properties. We consider these results and calculated band structures to locate and characterize the flat bands in these materials. We propose that CoSn and RhPb deserve the community's attention for exploring flat band physics., 12pg 11fig more...

We show that the Fermi surface can survive the presence of extreme compositional disorder in the equiatomic alloy \udNi\ud0.25\udFe\ud0.25\udCo\ud0.25\udCr\ud0.25\ud. Our high-resolution Compton scattering experiments reveal a Fermi surface which is smeared across a significant fraction of the Brillouin zone (up to 40% of \ud2\udπ\ud/\uda\ud). The extent of this smearing and its variation on and between different sheets of the Fermi surface have been determined, and estimates of the electron mean free path and residual resistivity have been made by connecting this smearing with the coherence length of the quasiparticle states. more...

Recent neutron scattering experiments addressing the magnetic state of the two-leg ladder selenide compound BaFe$_2$Se$_3$ have unveiled a dominant spin arrangement involving ferromagnetically ordered 2$\times$2 iron-superblocks, that are antiferromagnetically coupled among them (the "block-AFM" state). Using the electronic five-orbital Hubbard model, first principles techniques to calculate the electronic hopping amplitudes between irons, and the real-space Hartree-Fock approximation to handle the many-body effects, here it is shown that the exotic block-AFM state is indeed stable at realistic electronic densities close to $n \sim 6.0$. Another state (the "CX" state) with parallel spins along the rungs and antiparallel along the legs of the ladders is close in energy. This state becomes stable in other portions of the phase diagrams, such as with hole doping, as also found experimentally via neutron scattering applied to KFe$_2$Se$_3$. In addition, the present study unveils other competing magnetic phases that could be experimentally stabilized varying either $n$ chemically or the electronic bandwidth by pressure. Similar results were obtained using two-orbital models, studied here via Lanczos and DMRG techniques. A comparison of the results obtained with the realistic selenides hoppings amplitudes for BaFe$_2$Se$_3$ against those found using the hopping amplitudes for pnictides reveals several qualitative similarities, particularly at intermediate and large Hubbard couplings., 10 pages, 6 figures more...

We determine the anisotropy of the spin fluctuation induced pairing gap on the Fermi surface of the FeAs based superconductors as function of the exchange and Hund's coupling $J_{H}$. We find that for sufficiently large $J_{H}$, nearly commensurate magnetic fluctuations yield a fully gapped $s^{\pm}$-pairing state with small anisotropy of the gap amplitude on each Fermi surface sheet, but significant variations of the gap amplitude for different sheets of the Fermi surface. In particular, we obtain the large variation of the gap amplitude on different Fermi surface sheets, as seen in ARPES experiments. For smaller values of Hund's coupling incommensurate magnetic fluctuations yield an $s^{\pm}$-pairing state with line nodes. Such a state is also possible once the anisotropy of the material is reduced and three dimensional effects come into play., Revised and substantially extended version, accepted for publication in Phys. Rev. B; 9 pages, 6 figures more...

Shubnikov - de Haas oscillations were measured in single crystals of highly metallic antiferromagnetic SmAgSb$_{2}$ and ferromagnetic CeAgSb$_{2}$ using a tunnel diode resonator. Resistivity oscillations as a function of applied magnetic field were observed via measurements of skin depth variation. The effective resolution of $\Delta\rho\simeq20$ p$\Omega$ allows a detailed study of the SdH spectra as a function of temperature. The effects of the Sm long - range magnetic ordering as well as its electronic structure ($4f$-electrons) on the Fermi surface topology is discussed. more...