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Atomistic simulations are a bottom up approach that predict properties
of materials by modelling the quantum mechanical behaviour of all electrons
and nuclei present in a system. These simulations, however, routinely assume
nuclei to be classical particles ...
Atomically thin films of layered chromium triiodide (CrI3) have recently been regarded as suitable candidates for a wide spectrum of technologically relevant applications, mainly owing to the opportunities they offer for achieving a reversible transition b ...
The validity of the fluctuation relations (FRs) for systems in a constant magnetic field is investigated. Recently introduced time-reversal symmetries that hold in the presence of static electric and magnetic fields and of deterministic thermostats are use ...
Two-dimensional (2D) crystals such as graphene or transition metal dichalcogenides (TMDCs) are a fascinating class of quantum materials. These compounds are obtained isolating the single atomic sheets that normally form bulk layered crystals, and the reduc ...
Structural phase transitions in f-electron materials have attracted sustained attention both for practical and basic science reasons, including the fact that they offer an environment to directly investigate relationships between structure and the f-state. ...
beta-TeVO4 is a frustrated spin-1/2 zig-zag chain system, where spin-density-wave (SDW), vector-chiral (VC) and an exotic dynamic spin-stripe phase compete at low temperatures. Here we use torque magnetometry to study the anisotropy of these phases in magn ...
Although the frustrated (zigzag) spin chain is the Drosophila of frustrated magnetism, our understanding of a pair of coupled zigzag chains (frustrated spin ladder) in a magnetic field is still lacking. We address this problem through nuclear magnetic reso ...
Neutron diffraction and magnetic susceptibility studies show that orthorhombic single-crystals of topological semimetals Sr(Mn0.9Cu0.1)Sb-2 and Sr(Mn0.9Zn0.1)Sb-2 undergo three-dimensional C-type antiferromagnetic (AFM) ordering of the Mn2+ moments at T-N ...
Dynamic Nuclear Polarization (DNP) has recently emerged as a key method to increase the sensitivity of solid-state NMR spectroscopy under Magic Angle Spinning (MAS). While efficient binitroxide polarizing agents such as AMUPol have been developed for MAS D ...
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic approach handles th ...
