Related papers: Spin crossover transition driven by pressure: Baro…
The results of magnetic and spectral properties calculation for paramagnetic phase of ferropericlase (Fe$_{1/4}$Mg$_{3/4}$)O at ambient and high pressures are reported. Calculations were performed by combined Local Density Approximation +…
Photo-induced switching from the low-spin state to the high-spin state is studied in a model of spin-crossover materials, in which long-range interactions are induced by elastic distortions due to different molecular sizes the two spin…
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…
Identifying the nature of a spin-flop (SFO) transition, first- or second-order (FO or SO), remains a major challenge in condensed-matter physics due to the technically undistinguishable effect of misalignment between applied-field direction…
Twisted bilayer transition metal dichalcogenides have emerged as important model systems for the investigation of correlated electron physics because their interaction strength, carrier concentration, band structure, and inversion symmetry…
We discuss how the crossovers in models like spin-boson model are changed by adding the coupling of the central spin to localised modes- the latter modelled as a 'spin bath'. These modes contain most of the environmental entropy and energy…
Spin-phonon coupling underlies a number of diverse range of phenomena of recent interest, particularly in transition metal insulators with strong spin-orbit effects, where it may give rise to hybrid magnetoelastic excitations, and the…
The Mott metal-insulator transition in the Hubbard model is studied by constructing a dynamical slave-boson mean-field theory in the limit of large lattice coordination number $z$ that incorporates the binding between doubly occupied…
Spin-orbit coupling (SOC) is essential in understanding the properties of 5d transition metal compounds, whose SOC value is large and almost comparable to other key parameters. Over the past few years, there have been numerous studies on…
The thermodynamic critical field $B_{\rm c}$ provides direct access to the superconducting condensation energy, yet its pressure dependence has been studied much less extensively than that of the transition temperature. Here,…
We perform first-principle calculations of elemental cerium and compute its pressure-temperature phase diagram, finding good quantitative agreement with the experiments. Our calculations indicate that, while a signature of the…
High pressure can provoke spin transitions in transition metal-bearing compounds. These transitions are of high interest not only for fundamental physics and chemistry, but also may have important implications for geochemistry and…
We theoretically describe the charge ordering (CO) metal-insulator transition based on a quasi-one-dimensional extended Hubbard model, and investigate the finite temperature ($T$) properties across the transition temperature, $T_{\rm CO}$.…
High-pressure properties of MnPS$_3$ are investigated by using the hybrid functional, we report a spin-crossover pressure of 35 GPa consisting with experimental observation (30 GPa), less than half of existing report (63 GPa) using the…
The evolution of the properties of a finite density electronic system as the electron-phonon coupling is increased are investigated in the Holstein model using the Dynamical Mean-Field Theory (DMFT). We compare the spinless fermion case, in…
Spin crossover (SCO) molecules are promising bi-stable magnetic switches with applications in molecular spintronics. However, little is known about the switching effects of a single SCO molecule when it is confined between two metal…
The Mott metal-insulator transition-a drastic manifestations of Coulomb interactions among electrons-is the first-order transition of clear discontinuity, as shown by various experiments and the celebrated dynamical mean-field theory.…
We study the quantum transitions of a central spin surrounded by a collective-spin environment. It is found that the influence of the environmental spins on the absorption spectrum of the central spin can be explained with the analog of the…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random…