相关论文: Influence of inversion on Mg mobility and electroc…

Mg batteries with oxide cathodes have the potential to significantly surpass existing Li-ion technologies in terms of sustainability, abundance, and energy density. However, Mg intercalation at the cathode is often severely hampered by the…

Close-packed chalcogenide spinels, such as MgSc$_2$Se$_4$, MgIn$_2$S$_4$ and MgSc$_2$S$_4$, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to…

The spinel-structured lithium manganese oxide (LiMn$_2$O$_4$) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of…

Fe$M_2X_4$ spinels, where $M$ is a transition metal and $X$ is oxygen or sulfur, are candidate materials for spin filters, one of the key devices in spintronics. We present here a computational study of the inversion thermodynamics and the…

The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…

A major bottleneck for the development of Mg batteries is the identification of liquid electrolytes that are simultaneously compatible with the Mg-metal anode and high-voltage cathodes. One strategy to widen the stability windows of current…

We have experimentally and theoretically investigated the spin transport in Fe/Mg/MgO/MgAl2O4/n+-Si(001) ferromagnetic tunnel junctions on a Si substrate, by systematically varying the thickness combination of amorphous MgO and MgAl2O4…

Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…

Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…

We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…

Magnetic materials with negative spin polarization have attracted attention for their potential to increase the design freedom of spintronic devices. This study investigated the effects of off-stoichiometry on the atomic ordering,…

The inversion and volume effects on magnetism in a spinel-type magnetically frustrated compound, CoAl2O4, and its gallium-substituted system, CoAl2-xGaxO4, were investigated. Magnetically frustrated Co2+ with spin S = 3/2 on the tetrahedral…

We report a first-principles study of defect thermodynamics and transport in spinel-type lithium manganese oxide LiMn$_2$O$_4$, an important lithium-ion battery electrode material, using density-functional theory and the…

MgV$_{2}$O$_{4}$ is a spinel based on magnetic V$^{3+}$ ions which host both spin ($S=1$) and orbital ($l_{eff}=1$) moments. Owing to the underlying pyrochlore coordination of the magnetic sites, the spins in MgV$_{2}$O$_{4}$ only…

Spin-orbit coupling and breaking of inversion symmetry are necessary ingredients to enable a pure spin current-based manipulation of the magnetization via the spin-orbit torque effect. Currently, magnetic insulator oxides with…

The phase stability of the MgMn2O4 spinel has been studied by means of high-pressure X-ray diffraction for pressures up to 30 GPa. Two samples with different inversion degrees have been considered. Both spinels undergo a phase transition…

We have experimentally and theoretically investigated the electron spin transport and spin distribution at room temperature in a Si two-dimensional (2D) inversion channel of back-gate-type spin metal-oxide-semiconductor field-effect…

We present calculations of magnetostriction constants for the spinel ferrites CoFe2O4 and NiFe2O4 using density functional theory within the GGA+U approach. Special emphasis is devoted to the influence of different possible cation…

(Li,Al)-co-doped magnesium spinel (Li$_x$Mg$_{1-2x}$Al$_{2+x}$O$_4$) is a solid lithium-ion electrolyte with potential use in all-solid-state lithium-ion batteries. Interfaces with spinel electrodes, such as Li$_y$Mn$_2$O$_4$ and…

We report on spin Hall magnetoresistance (SMR) in bilayers composed of Pt and magnetic insulator MgFe$_{2}$O$_{4}$ (MFO) with spinel structure. The Pt thickness dependence of the SMR reveals that annealing of the MFO surface before…