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We present a new compound in the silver cobalt fluoride system, featuring paramagnetic silver (d9) and high-spin cobalt (d6), synthesized by solid state method in an autoclave under F2 overpressure. Based on powder X ray diffraction, we…
Magnetic properties of silver(II) compounds have been of interest in recent years. In covalent compounds, the main mechanism of interaction between paramagnetic sites is the superexchange via the connecting ligand. To date, little is known…
This work provides a theoretical exploration of the thermodynamic stability and magnetic behaviour of previously unknown ternary Li AgII F compounds. Convex-hull analysis shows that all predicted structures lie slightly above the LiF plus…
We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…
Using quantum mechanical calculations, we examine magnetic (super)exchange interactions in hypothetical, chemically reasonable molecular coordination clusters containing fluoride bridged late transition metals or selected lanthanides, as…
Pressure induced phase transitions of MIAgIIF3 perovskites where M = K, Rb, Cs, have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M = K and Rb consists of an orthorhombic…
Silver(II) compounds exhibit powerful oxidizing properties and strong magnetic superexchange. AgSO4 is a rare fluorine-free salt of Ag(II) which found some application in organic chemistry. Here, we report a discovery of a new AgSO4…
The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed…
Supersolid phases, in which a superfluid component coexists with conventional crystalline long range order, have recently attracted a great deal of attention in the context of both solid helium and quantum spin systems. Motivated by recent…
We performed the detailed microscopic analysis of the inter-layer magnetic couplings for bilayer CrI$_3$. As the first step toward understanding the recent experimental observations and utilizing them for device applications, we estimated…
Meta-GGA calculations of the ambient and high-pressure polymorphs of silver difluoride indicate that the compression-induced structural changes lead to a 3.5-fold increase in the strength of antiferomagnetic spin-spin interactions resulting…
Antiferromagnetic and ferro/ferrimagnetic orders are typically exclusive in nature, thus, their co-existence in atomic-scale proximity is expected only in heterostructures. Breaking this paradigm and broadening the range of unconventional…
The silver-fluorine phase diagram has been scrutinized as a function of external pressure using theoretical methods. Our results indicate that two novel stoichiometries containing Ag+ and Ag2+ cations (Ag3F4 and Ag2F3) are thermodynamically…
Multiferroic materials, characterized by the coexisting of ferroelectric polarization (breaking spatial inversion symmetry) and magnetism (breaking time-reversal symmetry), with strong magnetoelectric coupling, are highly sought after for…
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…
A comparative computational study of stability of candidate structures for an as yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards…
Electric-field controlled exchange bias in a heterostructure composed of the ferromagnetic manganite La0.7Sr0.3MO3 and the ferroelectric antiferromagnetic BiFeO3 has recently been demonstrated experimentally. By means of a microscopic model…
Crystal and electronic structure, lattice dynamics and thermodynamic stability of little known mixed valent diamagnetic AgIAgIIIF4 beta form of AgF2 is thoroughly examined for the first time and compared with well known antiferromagnetic…
The interplay of strong single-ion anisotropy and magnetic interactions often give rise to novel magnetic behavior and can provide additional routes for controlling magnetization dynamics. However, novel effects arising from interactions…
Non-collinear two-dimensional triangular lattice antiferromagnets (2D TLAF) are currently an area of very active research due to their unique magnetic properties, which lead to non-trivial quantum effects that experimentally manifest…