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This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calculations. While lanthanide-based SMMs, particularly those…
Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin…
To design molecular spin qubits with enhanced quantum coherence, a control of the coupling between the local vibrations and the spin states is crucial, which could be realized in principle by engineering molecular structures via…
A single molecule magnet (SMM) can maintain its magnetization direction over a long period of time [1,2]. It consists in a low number of atoms that facilitates the understanding and control of the ground state, which is essential in future…
The magnetic properties of a monolayer of Fe4 single molecule magnets grafted onto a Au (111) thin film have been investigated using low energy muon spin rotation. The properties of the monolayer are compared to bulk Fe4. We find that the…
In spite of the high potential of endohedral metallofullerenes (EMFs) for application in biology, medicine and molecular electronics and recent efforts in EMF synthesis, the variety of EMFs accessible by conventional synthetic methods…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
Methods for creating endofullerenes have been steadily improving since their discovery, allowing for new types of endofullerenes to be created in larger numbers. When a molecule is trapped in a fullerene, the fullerene creates a harmonic…
A metal-encapsulating silicon fullerene, Eu@Si20, has been predicted by density functional theory to be by far the most stable fullerene-like silicon structure. The Eu@Si20 structure is a dodecahedron with D2h symmetry in which the europium…
Transition metal clusters have a broad spectrum of potential applications in electronic and magnetic devices owing to their unique properties. Protective shells such as fullerene C$_{80}$ can be introduced to improve their stability. In…
Two-dimensional (2D) intrinsic ferromagnetic (FM) semiconductors are crucial to develop low-dimensional spintronic devices. Using density functional theory, we show that single-layer chromium trihalides (SLCTs) (CrX$_3$,X=F, Cl, Br and I)…
The dynamics of magnetic moments in iron-chromium alloys with different levels of Cr clustering show unusual features resulting from the fact that even in a perfect body-centred cubic structure, magnetic moments experience geometric…
Magnetic properties of a magnetoactive elastomer (MAE) filled with {\mu}m-sized soft-magnetic iron particles have been experimentally studied in the temperature range between 150 K and 310 K. By changing the temperature, the elastic modulus…
Inspired by recent experimental realizations of monolayer Fe membranes in graphene perforations, we perform ab initio calculations of Fe monolayers and membranes embedded in graphene in order to assess their structural stability and…
It has recently been suggested that conduction-driven magnetohydrodynamic (MHD) instabilities may operate at all radii within an intracluster medium (ICM), and profoundly affect the structure of a cluster's magnetic field. Where MHD…
Antiferromagnetic spin rings represent prototypical realizations of highly correlated, low-dimensional systems. Here we theoretically show how the introduction of magnetic defects by controlled chemical substitutions results in a strong…
Fluorides in general are characterized by big variety of crystal structures, whereas those containing transition metals also often show sizable magnetic properties. The tendency of fluorine to form linear chain structures in many cases…
Multiferroics are promising for sensor and memory applications, but despite all efforts invested in their research no single-phase material displaying both ferroelectricity and large magnetization at room-temperature has hitherto been…
Well-protected magnetization, tunable quantum states and long coherence time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C28 with…
Hybrid polymer-plasmonic nanostructures might combine high enhancement of localized fields from metal nanoparticles with light confinement and long-range transport in subwavelength dielectric structures. Here we report on the complex…