相关论文: Structural effects on the spin-state transition in…

Using density functional theory plus self-consistent Hubbard $U$ (DFT$+U_{sc}$) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO$_3$ (\textit{R} = Pr -- Lu). Our…

Using soft x-ray absorption spectroscopy and magnetic circular dichroism at the Co-$L_{2,3}$ edge we reveal that the spin state transition in LaCoO$_{3}$ can be well described by a low-spin ground state and a triply-degenerate high-spin…

A new nanoscale ordered perovskite cobaltite, which consists of 90 degree ordered domains of the layered-112 LaBaCo2O6 has been evidenced by high resolution- transmission electron microscopy. This new form, like the disordered…

We report the structural, magnetic, transport and electronic properties of Nb substituted LaCo$_{1-x}$Nb$_x$O$_3$ ($x =$ 0--0.2). The Rietveld analysis of x-ray diffraction data demonstrate structural phase transitions from rhombohedral to…

We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…

The origin of the $3 \times 1$ reconstruction observed in epitaxial LaCoO$_{3}$ films on SrTiO$_3(001)$ is assessed by using first-principles calculations including a Coulomb repulsion term. We compile a phase diagram as a function of the…

We present magnetization and magnetostriction studies of the insulating perovskite LaCoO3 in magnetic fields approaching 100 T. In marked contrast with expectations from single-ion models, the data reveal two distinct first-order spin…

The epitaxial strain effects on the magnetic ground state of YTiO$_3$ films grown on LaAlO$_3$ substrates have been studied using the first-principles density-functional theory. With the in-plane compressive strain induced by LaAlO$_3$…

The spin transition in LaCoO$_3$ has been investigated within the density-functional theory + dynamical mean-field theory formalism using continuous time quantum Monte Carlo. Calculations on the experimental rhombohedral atomic structure…

Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the orthorhombic distortion in the ground state and also the…

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 report on the observation of a strain-induced insulator state in ferromagnetic La_0.7Sr_0.3CoO_3 films. Tensile strain above 1% is found to enhance the resistivity by several orders of magnitude. Reversible strain of 0.15% applied using…

Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O$_3$ perovskite, a major mineral phase in the Earth's lower mantle, has high-spin ferric iron ($S=5/2$) at both the dodecahedral…

Based on density functional theory (DFT) calculations including an on-site Hubbard $U$ term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic Fe$_2$O$_3$-FeTiO$_3$ solid solutions and heterostructures.…

The spin states and electronic structure of layered perovskite La1.5Ca0.5CoO4 are investigated using fullpotential linearized augmented plane-wave method. All the computational results indicate that the Co2+ ion is in a high-spin state and…

We report a thorough study of Y$_{0.7}$La$_{0.3}$VO$_3$ single crystals by measuring magnetic properties, specific heat, thermal conductivity, x-ray and neutron diffraction with the motivation of revealing the lattice response to the…

We summarize our recent theoretical studies on the spin dynamics in the normal state of the metallic cuprates. The contrasting wave vector dependence of the dynamical spin structure factor $S({\bf q}, \omega )$ in LaSrCuO and YBaCuO systems…

The on-site Coulomb potential, U, and the covalent state of electronic orbitals play key roles for the Cooper pair symmetry and exotic electromagnetic properties of high-Tc superconducting cuprates. In this paper, we demonstrate a way to…

The effect of the spin-orbit coupling on the ground state properties of the square-lattice three-band Hubbard model with a single electron per site is studied by a generalized Hartree-Fock approximation. We calculate the full phase diagram…

In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)$_2$]$^{2+}$ molecule in both gas phase and on a Au(111) substrate using density functional theory +U (DFT+U) calculations. We…