相关论文: Substrate suppression of oxidation process in pnic…
The newly discovered topological Dirac semimetals host the possibilities of various topological phase transitions through the control of spin-orbit coupling as well as symmetries and dimensionalities. Here, we report a magnetotransport…
The effect of isoelectronic substitution within single crystals of (Sr1-xCax)2-yIrO4+z is explored. The nominal n=1 Ruddlesden-Popper phase with y=0, z=0 remains stable from x=0 until x=0.11, where the antiferromagnet spin-orbit Mott…
Spin crossover (SCO) complexes are highly flexible bistable molecular switches with two distinct spin states that can be switched into each other by external stimuli such as temperature, pressure, or light. In the condensed phase, this spin…
Recently, a Verwey-type transition in the mixed-valence alkali sesquioxide Cs$_4$O$_6$ was deduced from the charge ordering of molecular peroxide O$_2^{2-}$ and superoxide O$_2^-$ anions accompanied by the structural transformation and a…
Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO$_3$ with a formal $3d^2$ configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO$_3$…
The insulating ferrimagnet Cu2OSeO3 shows a rich variety of phases such as skyrmion lattice and helical magnetism controlled by interplay of different exchange interactions which can be tuned by external pressure. In this work we have…
Spin-orbit coupling (SOC) is a relativistic effect, where an electron moving in an electric field experiences an effective magnetic field in its rest frame. In crystals without inversion symmetry, it lifts the spin degeneracy and leads to…
Rapidly increasing interest in low-dimensional materials is driven by the emerging requirement to develop nanoscale solid-state devices with novel functional properties that are not available in three-dimensional bulk phases. Among the…
The doping series Eu1-xCaxCoO3-d provides a rather peculiar way to study the spin-state transition in cobalt-based complex oxides since partial substitution of Eu3+ ions by Ca2+ ions does not increase the mean valence state of cobalt but is…
Structural and ion-ordering phase transitions limit the viability of sodium-ion intercalation materials in grid scale battery storage by reducing their lifetime. However, the combination of phenomena in nanoparticulate electrodes creates…
Spin-orbit coupling (SOC) relates to the interaction between an electron's motion and its spin, and is ubiquitous in solid-state systems. Although the effect of SOC in normal-state phenomena has been extensively studied, its role in…
We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi$_2$Se$_3$(111) topological surface states by means of large-scale ab-initio transport simulations. Our results demonstrate the…
Metal-site density strongly influences oxygen reduction activity and selectivity in M-N-C electrocatalysts, but the descriptors that predict these trends remain under debate. Here, we compare spin state and the potential of zero charge as…
Topological crystalline insulators (TCI) possess electronic states protected by crystal symmetries, rather than time-reversal symmetry. We show that the transition metal oxides with heavy transition metals are able to support nontrivial…
The determination of transport mechanisms in organic light-emitting diodes (OLEDs) is crucial for optimizing device performance. Magnetic field measurements enable the differentiation of spin state interconversion mechanisms, but data…
Structure with orbital degeneracy is unstable toward spontaneous distortion. Such orbital correlation usually has a much higher energy scale than spins, and therefore, magnetic transition takes place at a much lower temperature, almost…
Ising spin-orbit coupling (ISOC) can strongly protect superconductivity against exchange-field-induced depairing, typically leading to critical fields far exceeding the Pauli limit and continuous (second-order) phase transitions. Here,…
We show by means of ab initio calculations and tight-binding modeling that an oxide system based on a honeycomb lattice can sustain topologically non-trivial states if a single orbital dominates the spectrum close to the Fermi level. In…
We study \textit{ab initio} a pyrochlore compound, CsW$_{2}$O$_{6}$, which exhibits a yet unexplained metal-insulator transition. We find that (1) the reported low-$T$ structure is likely inaccurate and the correct structure has a twice…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…