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Electron microscopy techniques are instrumental in the characterization of energy storage materials, with atomic resolution images providing the detailed structural features that are needed to understand their properties. Atomically…
We report on the synthesis of a new $\gamma$-phase of the spin $S$~=~$\frac{3}{2}$ compound SrCo$_2$(PO$_4$)$_2$ together with a detailed structural, magnetic and thermodynamic properties. The $\gamma$-phase of SrCo$_2$(PO$_4$)$_2$…
The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on fuel rods is a major technological problem with important safety and economical implications. In this work the electronic structure of nickel ferrite is…
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…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
Magnetic kagome metals, in which topologically non-trivial band structures and electronic correlation are intertwined, have recently emerged as an exciting platform to explore exotic correlated topological phases, that are usually not found…
The Heusler compound Co2MnGa is a topological semimetal with intriguing electronic and magnetic properties, making it a promising candidate for spintronic applications. This study systematically investigates the effects of substrate…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
The transmission electron microscopy observations of the charge ordering (CO) which governs the electronic polarization in LuFe2O4-x clearly show the presence of a remarkable phase separation at low temperatures. Two CO ground states are…
Intertwining of different quantum degrees of freedom manifests exotic quantum phenomena in many-body systems, especially in reduced dimensionality. Here we show that monolayered NbTe2 serves as an ideal platform where lattice, charge, and…
Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations,…
[Ca$_2$CoO$_3$]$_{0.62}$[CoO$_2$], a two dimensional misfit metallic compound, is famous for its rich phases accessed by temperature, $i.e.$ high temperature spin-state transition, metal-insulator transition (MIT) at intermediate…
Half-semimetals, characterized by their spin-polarized electronic states, hold significant promise for spintronic applications but remain scarce due to stringent electronic and magnetic criteria. Through a combination of transport…
Electrical manipulation of magnetic order by current-induced spin torques lays the foundation for spintronics. One promising approach is encoding information in the N\'eel vector of antiferromagnetic (AFM) materials, particularly to…
The organic spinterface describes the spin-polarized properties that develop, due to charge transfer, at the interface between a ferromagnetic metal (FM) and the molecules of an organic semiconductor. Yet, if the latter is also magnetic…
Frustrated magnetic systems exhibit highly degenerate ground states and strong fluctuations, often leading to new physics. An intriguing example of current interest is the antiferromagnet on a diamond lattice, realized physically in A-site…
Insulators containing chains of magnetic transition metal cations provide platforms for probing spin-$\frac{1}{2}$ dynamics and quantum critical behavior. Li$_2$CoCl$_4$ contains edge-sharing CoCl$_6$ octahedra that form chains along the…
Spinel oxides demonstrate significant technological promise due to the vast array of interrelated physical properties that their unique structure supports. Specifically, the Fe1+xV2-xO4 spinel system garners extensive interest due to the…
Noncollinear metallic antiferromagnets, with their rapid spin dynamics, efficient spin transport, and distinctive spin textures, play a pivotal role in advancing the field of spintronics. In this study, we report a comprehensive…
Generating efficient and highly spin-polarized currents through nanoscale junctions is essential in the field of nanoelectronics and spintronics. In this paper, using $ab$ $initio$ electron transport calculations, we predict highly…