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ACS Appl Mater Interfaces ; 13(5): 6309-6321, 2021 Feb 10.
Artigo em Inglês | MEDLINE | ID: mdl-33527829


We studied the structural evolution and cycling behavior of TiNb2O7 (TNO) as a cathode in a nonaqueous hybrid dual-salt Mg-Li battery. A very high fraction of pseudocapacitive contribution to the overall specific capacity makes the material suitable for ultrafast operation in a hybrid battery, composed of a Mg-metal anode, and a dual-salt APC-LiCl electrolyte with Li and Mg cations. Theoretical calculations show that Li intercalation is predominant over Mg intercalation into the TNO in a dual-salt electrolyte with Mg2+ and Li+, while experimentally up to 20% Mg cointercalation was observed after battery discharge. In hybrid Mg-Li batteries, TNO shows capacities which are about 40 mA h g-1 lower than in single-ion Li batteries at current densities of up to 1.2 A g-1. This is likely due to a partial Mg cointercalation or/and location of Li cations on alternative crystallographic sites in the TNO structure in comparison to the Li-intercalation process in Li batteries. Generally, hybrid Mg-Li cells show a markedly superior applicability for a very prolonged operation (above 1000 cycles) with 100% Coulombic efficiency and a capacity retention higher than 95% in comparison to conventional Li batteries with TNO after being cycled either under a low (7.75 mA g-1) or high (1.55 A g-1) current density. The better long-term behavior of the hybrid Mg-Li batteries with TNO is especially pronounced at 60 °C. The reasons for this are an appropriate cathode electrolyte interface containing MgCl2 species and a superior performance of the Mg anode in APC-LiCl electrolytes with a dendrite-free, fast Mg deposition/stripping. This stable interface stands in contrast to the anode electrolyte interface in Li batteries with a Li anode in conventional carbonate-containing electrolytes, which is prone to dendrite formation, thus leading to a battery shortcut.

Phys Rev Lett ; 119(2): 026402, 2017 Jul 14.
Artigo em Inglês | MEDLINE | ID: mdl-28753368


SrRuO_{3} heterostructures grown in the (111) direction are a rare example of thin film ferromagnets. By means of density functional theory plus dynamical mean field theory we show that the half-metallic ferromagnetic state with an ordered magnetic moment of 2 µ_{B}/Ru survives the ultimate dimensional confinement down to a bilayer, even at elevated temperatures of 500 K. In the minority channel, the spin-orbit coupling opens a gap at the linear band crossing corresponding to 3/4 filling of the t_{2g} shell. We predict that the emergent phase is Haldane's quantum anomalous Hall state with Chern number C=1, without an external magnetic field or magnetic impurities.

Nat Commun ; 5: 5376, 2014 Nov 04.
Artigo em Inglês | MEDLINE | ID: mdl-25367368


The Skyrme-particle, the skyrmion, was introduced over half a century ago in the context of dense nuclear matter. But with skyrmions being mathematical objects--special types of topological solitons--they can emerge in much broader contexts. Recently skyrmions were observed in helimagnets, forming nanoscale spin-textures. Extending over length scales much larger than the interatomic spacing, they behave as large, classical objects, yet deep inside they are of quantum nature. Penetrating into their microscopic roots requires a multi-scale approach, spanning the full quantum to classical domain. Here, we achieve this for the first time in the skyrmionic Mott insulator Cu2OSeO3. We show that its magnetic building blocks are strongly fluctuating Cu4 tetrahedra, spawning a continuum theory that culminates in 51 nm large skyrmions, in striking agreement with experiment. One of the further predictions that ensues is the temperature-dependent decay of skyrmions into half-skyrmions.

Dalton Trans ; 42(26): 9547-54, 2013 Jul 14.
Artigo em Inglês | MEDLINE | ID: mdl-23674051


Novel Cu(2+)-based compounds PbCu2(SeO3)2Cl2 (space group C2/c; a = 13.056(1) Å; b = 9.5567(9) Å; c = 6.9006(6) Å; ß = 90.529(7)°; RI = 0.0371) and PbCu2(TeO3)2Cl2 (space group P2(1); a = 7.2401(2) Å; b = 7.2688(2) Å; c = 8.2846(2) Å; ß = 96.416(2)°; R(I) = 0.0570) have been obtained by solid-state synthesis. Their crystal structures are remarkably dissimilar and underlie a very different magnetic behavior. While PbCu2(SeO3)2Cl2 can be well described by a spin-chain model with an exchange coupling of J1 ≃ 160 K, PbCu2(TeO3)2Cl2 is a spin-dimer system that, however, features a comparable magnetic nearest-neighbor coupling of J ≃ 213 K. PbCu2(SeO3)2Cl2 orders antiferromagnetically below 12 K, whereas PbCu2(TeO3)2Cl2 lacks long-range magnetic order down to at least 2 K, owing to the strong dimerization of the Cu(2+) spins. Crystal structures of both compounds are rationalized in terms of relevant magnetic exchange pathways, and the implications for a broader range of Cu(2+) compounds are discussed.

Phys Rev Lett ; 106(21): 217201, 2011 May 27.
Artigo em Inglês | MEDLINE | ID: mdl-21699334


The natural mineral azurite Cu(3)(CO(3))(2)(OH)(2) is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.