RESUMEN
Magnetic skyrmions, topological-chiral spin textures, have potential applications in next-generation high-density and energy-efficient spintronic devices for information storage and logic technologies. Tailoring the detailed spin textures of skyrmions is of pivotal importance for tuning skyrmion dynamics, which is one of the key factors for the design of skyrmionic devices. Here, the direct observation of parallel aligned elliptical magnetic skyrmions in Pt/Co/Ta multilayers with an oblique-angle deposited Co layer is reported. Domain wall velocity and spin-orbit-torque-induced out-of-plane effective field analysis demonstrate that the formation of unusual elliptical skyrmions is correlated to the anisotropic effective perpendicular magnetic anisotropy energy density (Keff u ) and Dzyaloshinskii-Moriya interaction (DMI) in the film plane. Structural analysis and first-principles calculations further show that the anisotropic Keff u and DMI originate from the interfacial anisotropic strain introduced by the oblique-angle deposition. The work provides a method to tune the spin textures of skyrmions in magnetic multilayers and, thereby, a new degree of freedom for the design of skyrmionic devices.
RESUMEN
Recent reports exposed an astonishing factor of high hardness that the connection between transition-metal (TM) atoms could enhance hardness, which is in contrast to the usual understanding that TM-TM will weaken hardness as the source of metallicity. It is surprising that there are two opposite mechanical characteristics in the one TM-TM bond. To uncover the intrinsic reason, we studied two appropriate mononitrides, CrN and WN, with the same light-element (LE) content and valence electron concentration. The two high-quality compounds were synthesized by a new metathesis under high pressure, and the Vickers hardness is 13.0 GPa for CrN and 20.0 GPa for WN. Combined with theoretical calculations, we found that the strong correlation of d electrons in TM-TM could seriously affect hardness. Thus, we make the complementary suggestions of the previous hardness factors that the antibonding d-electron state in TM-TM near the Fermi level should be avoided and a strong d covalent coupling in TM-TM is very beneficial for high hardness. Our results are very important for the further design of high-hardness and multifunctional TM and LE compounds.
RESUMEN
We systematically study the stability, crystal structure, electronic property, and superconductivity of protactinium hydride (PaH n ) (n = 1-9) at a pressure range of 1 atm to 300 GPa by using the first principle of density functional theory. PaH n compounds are very rich, featuring six stoichiometries, such as PaH, PaH3, PaH4, PaH5, PaH8 and PaH9. PaH8 possesses the highly symmetrical crystal structure Fm-3m with cubic H8 units, which is predicted to be thermodynamically stable above 32 GPa. This phase maintains a dynamically stable decompression at 10 GPa. Electron-phonon coupling (EPC) calculations show that Fm-3m-PaH8 exhibits high superconducting critical transition temperature (T c) value of 79 K at 10 GPa due to a strong EPC and large logarithmic average frequency. The T c values of Fm-3m-PaH8 decrease with increasing pressure. Interestingly, superconducting PaH8 appears at low pressure, prompting experimental research.
RESUMEN
Structure prediction studies on Ca-H binary systems under high pressures were carried out, and the structures of calcium hydrides in earlier works were reproduced. The previously unreported composition of CaH9 was found to be stable and experienced the phase transition series Cm â P21/ m â C2/ m from 100 to 400 GPa. To the best of our knowledge, CaH9 may be the only alkaline earth hydride with an odd H content. At 400 GPa, the metastable R3Ì m-CaH10 phase shares the same space group with the R3Ì m-SrH10 phase with puckered honeycomb H layers. The C2/ m phase of CaH9 and the R3Ì m phase of CaH10 are excellent superconductors with Tc values of about 240-266 and 157-175 K at 300 and 400 GPa, respectively. The high contributions of H-derived states at the Fermi level play an important role in the superconductivity of calcium hydrides.
RESUMEN
Binary hydrogen-rich compounds with H clathrate structures can serve as high-temperature superconductors under high pressures. Here, a novel ternary clathrate structure YCaH12 with space group Pm-3m is uncovered at high pressure using ab initio methods. It is predicted that YCaH12 can be stable above 180 GPa and decomposes into YH6 and CaH6 above 257 GPa. Our calculations show that YCaH12 is a potential high-temperature superconductor with T c of 230 K at 180 GPa owing to the strong electron-phonon coupling related to the optical phonon softening of H-cages. The pre-eminent pressure-induced superconductive behavior under attainable pressure is encouraging in the ternary hydrides.
RESUMEN
The phase diagram, electronic properties and superconductivity of an At-H system at high pressure are investigated through first principles calculation considering the effect of spin-orbit coupling (SOC). The Cmcm-AtH2, Pnma-AtH2, P6/mmm-AtH4, and Cmmm-AtH4 phases are uncovered above 50 GPa. Metallization is realized at 50 GPa for AtH2 and 60 GPa for AtH4, with Tc values of approximately 5-10 K and 30-50 K, respectively. In P6/mmm-AtH4, phonon softening induced by Fermi surface nesting occurs as the pressure increases, which is closely related to the structural phase transition of P6/mmm â Cmmm and plays a crucial role in the superconductivity of the P6/mmm phase. In addition, the spin-orbit coupling effect considerably influences the energy of ground states, pressure points of phase transitions, electronic structures, and even the electron-phonon coupling of the At-H system. Such an influence may also occur in other heavy atomic hydrides.
RESUMEN
Invigorated by the high temperature superconductivity in some binary hydrogen-dominated compounds, we systematically explored high-pressure phase diagrams and superconductivity of a ternary Mg-Ge-H system using ab initio methods. Stoichiometric MgGeH6 with high hydrogen content exhibiting Pm3[combining macron] symmetry was predicted from a series of high-pressure synthesis paths. We performed an in-depth study on three distinct formation routes to MgGeH6, i.e., Mg + Ge + 3H2 â MgGeH6, MgGe + 3H2 â MgGeH6 and MgH2 + GeH4 â MgGeH6 at high pressures. By directly squeezing three elemental solids Mg + Ge + 3H2, we obtained ternary MgGeH6 at 200 GPa. By adding a little bit of the MgGe alloy into hydrogen, we found that MgGeH6 can form and stabilize at about 200 GPa. More intriguingly, upon compressing MgH2 and GeH4 to 250 GPa, we also predicted the same MgGeH6. Electron structure calculations reveal that the cubic MgGeH6 is a good metal and takes on ionic character. Electron-phonon coupling calculation reveals a large λ = 1.16 for MgGeH6 at 200 GPa. In particular, we found that ternary MgGeH6 could be a potential high temperature superconductor with a superconducting transition temperature Tc of â¼67 K at 200 GPa.
RESUMEN
Aiming at finding new superconducting materials, we performed systematical simulations on phase diagrams, crystal structures, and electronic properties of vanadium hydrides under high pressures. The VH, VH2, VH3, and VH5 species were found to be stable under high pressures; among these, VH2 had previously been investigated. Moreover, all three novel stoichiometries showed a strong ionic character as a result of the charge transfer from V to H. The electron-phonon coupling calculations revealed the potentially superconductive nature of these vanadium hydrides, with estimated superconducting critical temperature (Tc) values of 6.5-10.7 K for R3[combining overline]m (VH), 8.0-1.6 K for Fm3[combining overline]m (VH3), and 30.6-22.2 K for P6/mmm (VH5) within the pressure range from 150 GPa to 250 GPa.
