Materials Science (cond-mat.mtrl-sci)

Abstract: We identify the triple-Q (3Q) state as magnetic ground state in Pd/Mn and Rh/Mn bilayers on Re(0001) using spin-polarized scanning tunneling microscopy and density functional theory. An atomistic model reveals that in general the 3Q state with tetrahedral magnetic order and zero net spin moment is coupled to a hexagonal atomic lattice in a highly symmetric orientation via the anisotropic symmetric exchange interaction, whereas other spin-orbit coupling terms cancel due to symmetry. Our experiments are in agreement with the predicted orientation of the 3Q state. A distortion from the ideal tetrahedral angles leads to other orientations of the 3Q state which, however, results in a reduced topological orbital magnetization compared to the ideal 3Q state.

Abstract: We report a comprehensive study of magneto-transport properties in MoSi2 bulk and thin films. Textured MoSi2 thin films of around 70 nm were deposited on silicon substrates with different orientations. Giant magnetoresistance of 1000% was observed in sintered bulk samples while MoSi2 single crystals exhibit a magnetoresistance (MR) value of 800% at low temperatures. At the low temperatures, the MR of the textured thin films show weak anti-localization behaviour owing to the spin orbit coupling effects. Our first principle calculation show the presence of surface states in this material. The resistivity of all the MoSi2 thin films is significantly low and nearly independent of the temperature, which is important for electronic devices.

Abstract: The utilization of orbital transport provides a versatile and efficient spin manipulation mechanism. As interest in orbital-mediated spin manipulation grows, we face a new issue to identify the underlying physics that determines the efficiency of orbital torque (OT). In this study, we systematically investigate the variation of OT governed by orbital Rashba-Edelstein effect at the Cu/Oxide interface, as we change the Oxide material. We find that OT varies by a factor of ~2, depending on the Oxide. Our results suggest that the active electronic interatomic interaction (hopping) between Cu and oxygen atom is critical in determining OT. This also gives us an idea of what type of material factors is critical in forming a chiral orbital Rashba texture at the Cu/Oxide interface.

Abstract: We report a comprehensive experimental investigation of the phase diagram of ammonia hemihydrate (AHH) in the range of 2-30 GPa and 300-700 K, based on Raman spectroscopy and x-ray diffraction experiments and visual observations. Four solid phases, denoted AHH-II, DIMA, pbcc and qbcc, are present in this domain, one of which, AHH-qbcc was discovered in this work. We show that, unlike previously thought, the body-centered cubic (bcc) phase obtained on heating AHH-II below 10 GPa, denoted here as AHH-pbcc, is distinct from the DIMA phase, although both present the same bcc structure and O/N positional disorder. Our results actually indicates that AHH-pbcc is a plastic form of DIMA, characterized by free molecular rotations. AHH-qbcc is observed in the intermediate P-T range between AHH-II and DIMA. It presents a complex x-ray pattern reminiscent of the "quasi-bcc" structures that have been theoretically predicted, although none of these structures is consistent with our data. The transition lines between all solid phases as well as the melting curve have been mapped in detail, showing that: (1) the new qbcc phase is the stable one in the intermediate P-T range 10-19 GPa, 300-450 K, although the II-qbcc transition is kinetically hindered for T < 450 K, and II directly transits to DIMA in a gradual fashion from 25 to 35 GPa at 300 K. (2) The stability domain of qbcc shrinks above 450 K and eventually terminates at a pbcc-qbcc-DIMA triple point at 21.5 GPa-630 K. (3) A direct and reversible transition occurs between AHH-pbcc and DIMA above 630 K. (4) The pbcc solid stability domain extends up to the melting line above 3 GPa, and a II-pbcc-liquid triple point is identified at 3 GPa-320 K.

Abstract: Two theorems on electron states in helimagnets are proved. They reveal a Kramers-like degeneracy in helical magnetic field. Since a commensurate helical magnetic system is transitionally invariant with two multiple periods (ordinary translations and generalized ones with rotations), the band structure turns out to be topologically nontrivial. Together with the degeneracy, this gives an unusual spin structure of electron bands. A 2D model of nearly free electrons is proposed to describe conductive hexagonal palladium layers under an effective field of magnetically ordered CrO$_2$ spacers in PdCrO$_2$. The spin texture of the Fermi surface leads to abnormal conductivity.

Abstract: A series of MD and DFT simulations were performed to investigate hydrogen self-clustering and retention in tungsten. Using a newly develop machine learned interatomic potential, spontaneous formation of hydrogen platelets was observed after implanting low-energy hydrogen into tungsten at high fluxes and temperatures. The platelets formed along low miller index orientations and neighboring tetrahedral and octahedral sites and could grow to over 50 atoms in size. High temperatures above 600 K and high hydrogen concentrations were needed to observe significant platelet formation. A critical platelet size of six hydrogen atoms was needed for long term stability. Platelets smaller than this were found to be thermally unstable within a few nanoseconds. To verify these observations, characteristic platelets from the MD simulations were simulated using large-scale DFT. DFT corroborated the MD results in that large platelets were also found to be dynamically stable for five or more hydrogen atoms. The LDOS from the DFT simulated platelets indicated that hydrogen atoms, particularly at the periphery of the platelet, were found to be at least as stable as hydrogen atoms in bulk tungsten. In addition, electrons were found to be localized around hydrogen atoms in the platelet itself and that hydrogen atoms up to 4.2 Angstrom away within the platelet were found to be bonded suggesting that the hydrogen atoms are interacting across longer distances than previously suggested. These results reveal a self-clustering mechanisms for hydrogen within tungsten in the absence of radiation induced or microstructural defects that could be a precursor to blistering and potentially explain the experimentally observed high hydrogen retention particularly in the near surface region.

Abstract: Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide range of pressures (compressive and tensile) by means of molecular dynamics simulations, using an effective tight-binding Hamiltonian to describe the interatomic interactions. The accuracy of this procedure has been checked by comparing results at T = 0 with those derived from ab-initio density-functional-theory calculations. This has allowed us to determine the metastability limits of this material and in particular the spinodal point (where the bulk modulus vanishes) as a function of temperature. At T = 300 K, the spinodal instability appears for a lattice parameter about 20% larger than that corresponding to ambient pressure. At this temperature, we find a spinodal pressure P_s = -43 GPa, which becomes less negative as temperature is raised (P_s = -37.9 GPa at 1500 K). These results pave the way for a deeper understanding of the behavior of crystalline semiconductors in a poorly known region of their phase diagrams.

Abstract: Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate classical molecular dynamics (MD) simulations of large systems, including defects like dislocations and cracks. While various ML-IAPs are able to replicate DFT per-atom energies with root-mean-square error (RMSE) ~1 meV, the ability to accurately predict systems larger than density functional theory (DFT) supercells is unclear to date. Based on two independent DFT databases, we optimise a variety of ML-IAPs based on four state-of-the-art packages and show the Pareto front of the computational speed versus testing energy and force RMSE. We then perform extensive validation on a broad range of properties that are crucial to simulate plasticity and fracture of metals. The core structures and Peierls barriers of screw, M111 and three edge dislocations are compared with DFT/MD results from published literature. We find that these properties can be sensitive to the database and the ML scheme. Next, we compute the traction-separation curve and critical stress intensity factor based on K-test, in which the effects of the database and cutoff radius are visible. Cleavage on the pre-existing crack plane, without dislocation emission, is found to be the atomistic fracture mechanism under pure mode-I loading, independent of the ML packages and the training DFT database. Our findings not only reveal the correlation between RMSE and the average error of predicted physical properties, the dislocation properties, and fracture mechanism in bcc iron but also highlight the importance of validating ML-IAPs by using indicators beyond RMSE, including model uncertainty quantification.

Abstract: The technique of muon spin rotation ({\mu}SR) has emerged in the last few decades as one of the most powerful methods of obtaining local magnetic information. To make the technique fully quantitative, it is necessary to have an accurate estimate of where inside the crystal structure the muon implants. This can be provided by density functional theory calculations using an approach that is termed DFT+{\mu}, density functional theory with the implanted muon included. This article reviews this approach, describes some recent successes in particular {\mu}SR experiments, and suggests some avenues for future exploration.

Abstract: The altermagnetism influences the electronic states allowing the presence of non-relativistic spinsplittings. Since altermagnetic spin-splitting is present along specific k-paths of the 3D Brillouin zone, we expect that the altermagnetic surface states will be present on specific surface orientations. We unveil the properties of the altermagnetic surface states considering three representative space groups: tetragonal, orthorhombic and hexagonal. We calculate the 2D projected Brillouin zone from the 3D Brillouin zone. We study the surfaces with their respective 2D Brillouin zones establishing where the spin-splittings with opposite sign merge annihilating the altermagnetic properties and on which surfaces the altermagnetism is preserved. Looking at the three principal surface orientations, we find that for several cases two surfaces are blind to the altermagnetism, while the altermagnetism survives for one surface orientation. Which surface preserves the altermagnetism depends also on the magnetic order. We show that an electric field orthogonal to the blind surface can activate the altermagnetism. Our results predict which surfaces to cleave in order to preserve altermagnetism in surfaces or interfaces and this paves the way to observe non-relativistic altermagnetic spin-splitting in thin films via spin-resolved ARPES and to interface the altermagnetism with other collective modes. We open future perspectives for the study of altermagnetic effects on the trivial and topological surface states.