Materials Science (cond-mat.mtrl-sci)

Abstract: Topological semimetal materials have become a research hotspot due to their intrinsic strong spin-orbit coupling which leads to large charge-to-spin conversion efficiency and novel transport behaviors. In this work, we have observed a bilinear magnetoelectric resistance (BMER) of up to 0.1 nm2A-1Oe-1 in a singlelayer of sputtered semimetal Pt3Sn at room temperature. Different from previous observations, the value of BMER in sputtered Pt3Sn does not change out-of-plane due to the polycrystalline nature of Pt3Sn. The observation of BMER provides strong evidence of the existence of spin-momentum locking in the sputtered polycrystalline Pt3Sn. By adding an adjacent CoFeB magnetic layer, the BMER value of this bilayer system is doubled compared to the single Pt3Sn layer. This work broadens the material system in BMER study, which paves the way for the characterization of topological states and applications for spin memory and logic devices.

Abstract: We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small defect clusters, and to the interaction energy between hydrogen isotopes and typical irradiation-induced defects in tungsten. We conclude that the energy ordering of defects changes with the ratio of H atoms to point defects, indicating that this potential is suitable for exploring mechanisms of trap mutation, including vacancy loop to plate-like void transformations.

Abstract: A crystalline solid is a periodic sequence of identical cells, each containing one or more atoms. If the constituting unit cell is not centrosymmetric, charge may distribute unevenly between the atoms, resulting in internal electric polarization. This effect serves as the basis for numerous ferroelectric, piezoelectric, and pyroelectric phenomena. In nearly all polar materials, including multilayered van der Waals stacks that were recently found to exhibit interfacial polarization, inversion symmetry is broken by having two or more atomic species within the unit cell. Here, we show that even elemental crystals, consisting of one type of atom, and composed of non-polar centrosymmetric layers, exhibit electric polarization if arranged in an appropriate three-dimensional architecture. This concept is demonstrated here for inversion and mirror asymmetric mixed-stacking tetra-layer polytypes of non-polar graphene sheets. Furthermore, we find that the room temperature out-of-plane electric polarization increases with external electrostatic doping, rather than decreases owing to screening. Using first-principles calculations, as well as tight-binding modeling, we unveil the origin of polytype-induced polarization and its dependence on doping. Extension of this idea to graphene multilayers suggests that solely by lateral shifts of constituent monolayers one can obtain multiple meta-stable interlayer stacking sequences that may allow for even larger electrical polarization.

Abstract: Ferroelectricity (Valasek, J. Phys. Rev. 1921, 17, 475) - a spontaneous formation of electric polarisation - is a solid state phenomenon, usually, associated with ionic compounds or complex materials. Here we show that, atypically for elemental solids, few-layer graphenes can host an equilibrium out-of-plane electric polarisation, switchable by sliding the constituent graphene sheets. The systems hosting such effect include mixed-stacking tetralayers and thicker (5-9 layers) rhombohedral graphitic films with a twin boundary in the middle of a flake. The predicted electric polarisation would also appear in marginally (small-angle) twisted few-layer flakes, where lattice reconstruction would give rise to networks of mesoscale domains with alternating value and sign of out-of-plane polarisation.

Abstract: The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to time-domain thermoreflectance (TDTR) measurements up to 800 K. Phonon renormalization and the four-phonon effect, along with high temperature thermal expansion, are integrated in our \textit{ab initio} molecular dynamics (AIMD) calculations. This is done by first relaxing structures and then fitting to a set of effective force constants employed in a temperature-dependent effective potential (TDEP) method. Both three-phonon and four-phonon scattering rates are computed based on these effective force constants. Our calculated thermal conductivities from the PBTE solver agree well with literature and our TDTR measurements. Other predicted thermal properties including thermal expansion, frequency shift, and phonon linewidth also compare well with available experimental data. Our results show that high temperature softens phonon frequency and reduces four-phonon scattering strength in both ceramics. Compared to MgO, we find that CeO$_2$ has weaker four-phonon effect and renormalization greatly reduces its four-phonon scattering rates.

Abstract: Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si alloys. We unveil the atomistic-scale structures of amorphous Li-Si using our recently developed density functional tight-binding model. Our claim is supported by the successful reproduction of experimental X-ray pair distribution functions, NMR and M\"ossbauer spectra using simple nearest neighbors models. The predicted structures are publicly available.

Abstract: Thin films of molybendum disulfide grown via thermal atomic layer deposition at low temperatures, suitable for temperature sensible substrates, can be amorphous. To avoid a high temperature post treatment of the whole sample, which can cause thermal degradation of the substrate or other layers, a ultrashort pulse (usp) laser-induced transformation to crystalline layers is one of the most promising routes. In this paper we report the crystallization of amorphous MoS$_2$ layers processed with ultrashort laser pulses. The amorphous MoS$_2$ films were deposited by atomic layer deposition (ALD) and exposed to picosecond laser pulses ($\lambda = 532$ nm). The crystallization and the influence of the processing parameters on the film morphology were analyzed in detail by Raman spectroscopy and scanning electron microscopy. Furthermore, a transition of amorphous MoS$_2$ by laser annealing to self-organized patterns is demonstrated and a possible process mechanism for the ultrashort pulse laser annealing is discussed. Finally, the usp laser annealed films were compared to thermally and continuous wave (cw) laser annealed samples.

Abstract: Unfaulting of Frank loops in irradiated fluoride oxides are of significance to microstructural evolution. However, the mechanisms have not been directly observed. To this end, we utilize molecular dynamics to reveal the atomistic details related to the unfaulting process of interstitial Frank loop in ThO$_2$, which involve nucleation of single or multiple Shockley partial pairs at the loop circumference. The unfaulting is achieved via a synchronous shear of the partial pairs to remove the extrinsic stacking fault in the cation sublattice and the intrinsic stacking fault in the anion sublattice. The strong oxygen motion at the dislocation core may reduce the activation barriers of dislocation nucleation and migration. These findings provide a fundamental understanding of the transformation of faulted loops in irradiated ThO$_2$, and could be transferable to other fluorite systems.