Tunable anomalous Hall and Nernst effects in MM'X compounds.

Based on first-principles calculations, the anomalous Hall conductivity (AHC) and anomalous Nernst conductivities (ANCs) of the XMnP (X = Ti, Zr, Hf) compounds are evaluated, and the possibility to tailor such properties in compounds susceptible to changing the magnetization directions is also investigated. We observe large changes in the calculated AHC and ANC for different magnetization directions that are originating from changes in the band structure all over the whole Brillouin zone. Our study gives a promising clue on engineering magnetic intermetallic compounds for tunable transverse thermoelectric applications.

Giant voltage-induced modification of magnetism in micron-scale ferromagnetic metals by hydrogen charging.

Owing to electric-field screening, the modification of magnetic properties in ferromagnetic metals by applying small voltages is restricted to a few atomic layers at the surface of metals. Bulk metallic systems usually do not exhibit any magneto-electric effect. Here, we report that the magnetic properties of micron-scale ferromagnetic metals can be modulated substantially through electrochemically-controlled insertion and extraction of hydrogen atoms in metal structure. By applying voltages of only ~ 1 V, we show that the coercivity of micrometer-sized SmCo5, as a bulk model material, can be reversibly adjusted by ~ 1 T, two orders of magnitudes larger than previously reported. Moreover, voltage-assisted magnetization reversal is demonstrated at room temperature. Our study opens up a way to control the magnetic properties in ferromagnetic metals beyond the electric-field screening length, paving its way towards practical use in magneto-electric actuation and voltage-assisted magnetic storage.

Stability predictions of magnetic M2AX compounds.

Based on high throughput density functional theory calculations, we evaluated systematically the stability of 580 M2AX compounds. The thermodynamic, mechanical, and dynamical stability and the magnetic structure are calculated. We found 20 compounds fulfilling all three stability criteria, confirming Cr2AlC, Cr2GeC, Cr2GaC, Cr2GaN, and Mn2 GaC, which have been synthesized. The stability trends with respect to the M- and A-elements are discussed by analyzing the formation energies, indicating that Cr and Mn containing M2AX compounds are more stable than Fe, Co, or Ni containing compounds. Further insights on the stability are obtained by detailed analysis of the crystal orbital Hamilton population (COHP).

First-principles study of thermoelectric properties of Li-based Nowotony-Juza phases.

We investigated the cubic-hexagonal phase transition and its effect on thermoelectric performance in Li-based Nowotny-Juza phases LiZn X (X = N, P, As, Sb, and Bi). Interestingly, other than LiZnSb, the cubic LiZnBi is found to be energetically more favorable than the hitherto reported hexagonal phase. The hexagonal phases of reported cubic LiZnP and LiZnAs are likely to be stabilized by pressure-hydrostatic pressure can be aided by internal pressure. We find that while power factor values are much improved in the proposed hexagonal phases, the values in cubic phases are also impressive. We also determine conservative estimates of the figure of merit. The ZT values of cubic and hexagonal LiZnSb at 700 K are 1.27 and 1.95, respectively. Other promising values are 1.96 and 1.49 at 700 K of hexagonal n-type LiZnP and LiZnAs, respectively. Overall, our findings suggest the good thermoelectric potential of Nowotny-Juza phases.

Synergistically Enhanced Polysulfide Chemisorption Using a Flexible Hybrid Separator with N and S Dual-Doped Mesoporous Carbon Coating for Advanced Lithium-Sulfur Batteries.

Because of the outstanding high theoretical specific energy density of 2600 Wh kg(-1), the lithium-sulfur (Li-S) battery is regarded as a promising candidate for post lithium-ion battery systems eligible to meet the forthcoming market requirements. However, its commercialization on large scale is thwarted by fast capacity fading caused by the Achilles' heel of Li-S systems: the polysulfide shuttle. Here, we merge the physical features of carbon-coated separators and the unique chemical properties of N and S codoped mesoporous carbon to create a functional hybrid separator with superior polysulfide affinity and electrochemical benefits. DFT calculations revealed that carbon materials with N and S codoping possess a strong binding energy to high-order polysulfide species, which is essential to keep the active material in the cathode side. As a result of the synergistic effect of N, S dual-doping, an advanced Li-S cell with high specific capacity and ultralow capacity degradation of 0.041% per cycle is achieved. Pushing our simple-designed and scalable cathode to a highly increased sulfur loading of 5.4 mg cm(-2), the Li-S cell with the functional hybrid separator can deliver a remarkable areal capacity of 5.9 mAh cm(-2), which is highly favorable for practical applications.