相关论文: Spin crossover in ferropericlase from first-princi…
The ability of Earths mantle to conduct heat by radiation is determined by optical properties of mantle phases. Optical properties of mantle minerals at high pressure are accessible through diamond anvil cell experiments, but because of the…
Performing an exact diagonalization of the effective spin problem, a ferromagnetic ground state of kinetic origin is shown to emerge in a system of $N$ strongly correlated electrons on a $L$-site ring ($L > N$). This phenomenon is brought…
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…
Spin and spatial dimensionalities are universal concepts, essential for describing both phase transitions and dynamics in magnetic materials. Lately, these ideas have been adopted to describe magnetic properties of metamaterials, as well as…
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…
We identify a first-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in $A$-site ordered LaScO$_{3}$/BiScO$_{3}$ and LaInO$_{3}$/BiInO$_{3}$ superlattices. Such a previously unreported ferroic…
Magnetic moments intercalated into layered transition metal dichalcogenides are an excellent system for investigating the rich physics associated with magnetic ordering in a strongly anisotropic, strong spin-orbit coupling environment. We…
We investigated the evolution of ferromagnetism in layered Fe$_3$GeTe$_2$ flakes under different pressures and temperatures using in situ magnetic circular dichroism (MCD) spectroscopy. We found that the rectangle shape of hysteretic loop…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
We have studied the ferrous (Fe2+) and ferric (Fe3+) iron concentrations in Al-free Fe containing Mg-silicate perovskite (Mg-Pv) at pressure (P), temperature (T), and oxygen fugacity (fO2) conditions related to the lower mantle using a…
The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio calculations of electronic conductivity in Fe-bearing…
Magnetocrystalline anisotropy in transition metal alloys (FePt, CoPt, FePd, MnAl, MnGa, and FeCo) was studied using first-principles calculations to elucidate its specific mechanism. The tight-binding linear muffin-tin orbital method in the…
The fcc spin-1 Ising (BEG) model has a dense ferromagnetic ($df$) ground state instead of the ferromagnetic ground state at low temperature region and exhibits the dense ferromagnetic ($df$) - ferromagnetic ($F$) phase transition for…
By means of powder neutron diffraction we investigate changes in the magnetic structure of the coplanar non-collinear antiferromagnet Mn$_3$Ge caused by an application of hydrostatic pressure up to 5\phantom{ }GPa. At ambient conditions the…
We investigate a two-orbital Anderson lattice model with Ising orbital intersite exchange interactions by means of dynamical mean field theory combined with the static mean field approximation of the intersite orbital interactions. Focusing…
Neutron scattering has been used to study the magnetic order and spin dynamics of the colossal magnetoresistive pyrochlore Tl_2Mn_2O_7. On cooling from the paramagnetic state, magnetic correlations develop and appear to diverge at T_C (123…
We have studied the magnetism of the Pr3+ ions in PrFeAsO_1-xF_x (x = 0; 0.15) and its interaction with the Fe magnetic order (for x = 0). Specific heat data confirm the presence of a first excited crystal electric field (CEF) level around…
We study the thermodynamic phases of a gas of spin-1/2 atoms in the Hartree-Fock approximation. Our main result is that, for repulsive or weakly-attractive inter-component interaction strength, the superfluid and ferromagnetic phase…
We show results from Monte Carlo simulations of a two dimensional Heisenberg model for ultrathin films with perpendicular anisotropy. A complete phase diagram is obtained as a function of anisotropy and temperature, spanning a wide range of…
We investigate the cascade decay mechanism for ultrafast intersystem crossing mediated by the spin-orbit coupling in transition-metal complexes. A quantum-mechanical description of the cascading process that occurs after photoexcitation is…