Related papers: Microscopic modeling of a spin crossover transitio…
Hybrid or metal organic framework (MOF) perovskites of general composition, ABX$_3$, are known to show interesting properties which can lead to variety of technological applications. Our first principles study shows they are also potential…
Spin crossover plays a central role in the structural instability, net magnetic moment modification, metallization, and even in superconductivity in corresponding materials. Most reports on the pressure-induced spin crossover with a large…
We propose a minimal model describing magnetic behavior of Fe-based superconductors. The key ingredient of the model is a dynamical mixing of quasi-degenerate spin states of Fe2+ ion by intersite electron hoppings, resulting in an effective…
Phase transitions are emergent phenomena where microscopic interactions drive a disordered system into a collectively ordered phase. Near the boundary between two phases, the system can exhibit critical, scale-invariant behavior. Here, we…
A microscopic mean-field theory of the phase coexistence between ferromagnetism and superconductivity in the weakly ferromagnetic itinerant electron system is constructed, while incorporating a realistic mechanism for superconducting…
Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)$_{2}$(NCS)$_{2}$], where 3d$^6$ Fe$^{II}$ is characterized by High Spin (HS t$_{2g}^4$, e$_g^2$) and Low Spin (LS t$_{2g}^6$,…
Due to the strong coupling between magnetism and ferroelectricity, $(\mathrm{ND}_4)_2\mathrm{FeCl}_5\cdot\mathrm{D}_2\mathrm{O}$ exhibits several intriguing magnetic and electric phases. In this letter, we include high-order onsite spin…
Photo-switching the physical properties of molecular systems opens large possibilities for driving materials far from equilibrium toward new states. Moreover, ultra-short pulses of light make it possible to induce and to record…
Spin-state transitions, observed in many transition metal compounds containing Co$^{3+}$ and Fe$^{2+}$, may occur with the change of temperature, pressure, but also with doping, in which case the competition of single-site effects and…
We investigated domain growth in switching processes between the low-spin and high-spin phases in thermally induced hysteresis loops of spin-crossover (SC) solids. Elastic interactions among the molecules induce effective long-range…
The stability of high vs. low spin states of transition metal complexes has been interpreted by ligand field theory, which is a perturbation theory of the electron-electron interaction. The present first principles calculation of a series…
Spin-crossover molecules having a low-spin ground state and a low-lying excited high-spin state are promising components for molecular electronics. We theoretically examine one-dimensional spin-crossover chain molecules of the type of Fe-II…
Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magnetic and structural phase transitions of the spinel system Fe1+xCr2-xO4(0.0<=x<=1.0). The temperature versus Fe…
The ground state of the $S=1/2$ $J_{1}-J_{1}$ Heisenberg model on the 2D square lattice with arbitrary signs of exchange constants is considered. States with different spin long-range order types (antiferromagnetic checkerboard, stripe,…
Spin-electronic devices are poised to become part of mainstream microelectronic technology .Downsizing them, however, faces the intrinsic difficulty that as ferromagnets become smaller, it becomes more difficult to stabilize their magnetic…
In spin-crossover materials, the volume of a molecule changes depending on whether it is in the high-spin (HS) or low-spin (LS) state. This change causes distortion of the lattice. Elastic interactions among these distortions play an…
Materials based on spin crossover (SCO) molecules have centred the attention in Molecular Magnetism for more than forty years as they provide unique examples of multifunctional and stimuli-responsive materials, which can be then integrated…
Rapidly developing science and technology demand new materials with versatile and promising properties for practical applications. In this context, pseudo-octahedral iron(II) spin crossover (SCO) complexes are particularly appealing - not…
One promising route toward encoding information is to utilize the two stable electronic states of a spin crossover molecule. However, while this property is clearly manifested in transport across single molecule junctions, evidence linking…
Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic time scales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit…