相关论文: Superstructures at low spin - high spin transition…

Fe-bearing MgO [(Mg$_{1-x}$Fe$_x$)O] is considered a major constituent of terrestrial exoplanets. Crystallizing in the B1 structure in the Earth's lower mantle, (Mg$_{1-x}$Fe$_x$)O undergoes a high-spin ($S=2$) to low-spin ($S=0$)…

We present first principles LDA+U calculations of electronic structure and magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state transition was found in our calculations using experimental crystallographic data for both…

Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with…

We derived simple rules for the sign of superexchange interaction based on the multielectron calculations of the superexchange interaction in the transition metal oxides that are valid both below and above spin crossover under high…

Spin-crossover compounds, which are characterized by magnetic ions showing low-spin and high-spin states at thermally accessible energies, are ubiquitous in nature. We here focus on the effect of an exchange interaction on the collective…

Equilibrium spin configurations and their stability limits have been calculated for models of magnetic superlattices with a finite number of thin ferromagnetic layers coupled antiferromagnetically through (non-magnetic) spacers as Fe/Cr and…

A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…

We employ a combination of the \emph{ab initio} band structure methods and dynamical mean-field theory to determine the electronic structure and phase stability of paramagnetic FeO at high pressure and temperature. Our results reveal a…

The discovery of FeO$_{2}$ containing more oxygen than hematite (Fe$_{2}$O$_{3}$) that was previously believed to be the most oxygen rich iron compounds, has important implications on the study of the deep lower mantle compositions.…

The doping series Eu1-xCaxCoO3-d provides a rather peculiar way to study the spin-state transition in cobalt-based complex oxides since partial substitution of Eu3+ ions by Ca2+ ions does not increase the mean valence state of cobalt but is…

We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site…

Electronic, lattice, and spin interactions at the interfaces between crystalline complex transition metal oxides can give rise to a wide range of functional electronic and magnetic phenomena not found in bulk. At hetero-interfaces, these…

Spin crossover of iron is of central importance in solid Earth geophysics. It impacts all physical properties of minerals that altogether constitute $\sim 95$ vol\% of the Earth's lower mantle: ferropericlase [(Mg,Fe)O] and Fe-bearing…

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…

Transition-metal oxides have been a central subject of condensed matter physics for decades. In addition to novel electronic states driven by the influence of strong correlation, relativistic spin-orbit coupling effects have recently…

The intimate connection between magnetism and superconducting pairing routinely plays a central role in determining the occurrence of unconventional superconducting states. In high-transition-temperature (high-Tc) stripe-ordered cuprate…

We report a study of spin waves in hole-doped ferromagnetic La7/8Sr1/8MnO3, in the metallic state (165K) below TC (181K) and through the puzzling metal-insulator transition which occurs at TO'O''=159K. They reveal very unusual excitations.…

The antiferromagnetism in transition metal compounds is mostly mediated by the bridging anions through a so-called superexchange mechanism. However, in materials like normal spinels $AB_2X_4$ with local moments only at the $A$ site, such an…

A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…

We have investigated the pressure-induced spin-state transition in Co$^{2+}$ systems in terms of a competition between the Hund's exchange energy ($J$) and the crystal-field splitting ($\Delta_{CF}$). First, we show the universal…