Contact-less measurements of Shubnikov-de Haas oscillations in the magnetically ordered state of CeAgSb2_2 and SmAgSb2_2 single crystals

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

A set of moment tensor potentials for zirconium with increasing complexity

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

Physical properties of SrSn4 single crystals

We present detailed thermodynamic and transport measurements on single crystals of the recently discovered binary intermetallic superconductor, SrSn4. We find this material to be a slightly anisotropic three-dimensional, strongly-coupled, possibly multi-band, superconductor. Hydrostatic pressure causes a decrease in the superconducting transition temperature at the rate of -0.068 K/kbar. Band structure calculations are consistent with experimental data on Sommerfeld coefficient and upper superconducting critical field anisotropy and suggest complex, multi-sheet Fermi surface formed by four bands.Comment: Figure 11 correcte

Electronic Structure and Magnetic Exchange Coupling in Ferromagnetic Full Heusler Alloys

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb), Ni$_2$MnSn, Cu$_2$MnSn and Pd$_2$MnSn, and the connection between the electronic spectra and the magnetic interactions have been studied. Different mechanisms contributing to the exchange coupling are revealed. The band dependence of the exchange parameters, their dependence on volume and valence electron concentration have been thoroughly analyzed within the Green function technique.Comment: 9 figures, 6 table

Magnetic States of the Two-Leg Ladder Alkali Metal Iron Selenides AAFe2_2Se3_3

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.Comment: 10 pages, 6 figure