Related papers: Exploring Multi-Transition-Metal NASICON Framework…
Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of…
Resistive and capacitive switching in capacitor metal/nanocomposite/metal (M/NC/M) structures based on (CoFeB)x(LiNbO3)100-x NC fabricated by ion-beam sputtering with metal content x $\approx$ 8-20 at. % is studied. The peculiarity of the…
In layered LiNixMnyCozO2 cathode material for lithium-ion batteries, the spins of transition metal (TM) ions construct a two-dimensional triangular networks, which can be considered as a simple case of geometrical frustration. By performing…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform in quantum technology, especially because some TM defects emit in the telecom band. We develop a theory for the interaction of an active electron in the…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
The potential of a wide range of layered ternary carbide and nitride MAX phases as conductors in interconnect metal lines in advanced CMOS technology nodes has been evaluated using automated first principles simulations based on density…
Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body thickness, sizable and tunable bandgap, and decent theoretical…
Organic electrode-active materials (OAMs) not only enable a variety of charge and storage mechanisms, but are also safer for the environment and of lower cost compared to materials in commonly used lithium-ion batteries. Cross-linked…
Transition metal dichalcogenides (TMDCs) have recently shown much promise as thin layer semiconductors in application to transistor technology. TMDCs provide a unique vantage point for studying the properties of phosphorene, a highly…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band…
We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition…
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…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
A double percolation transition is identified in a binary network composed of nanoparticles of magnesium diborade superconductor and chromium oxide half-metallic ferromagnet. Anomalously high-resistance or insulating state, as compared to…
The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters…
The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
For a successful integration of silicon in high-capacity anodes of Li-ion batteries, its intrinsic capacity decay on cycling due to severe volume swelling should be minimized. In this work, Ni-Sn intermetallics are studied as buffering…