相关论文: First-principles studies of spin-orbital physics i…

The alkali hyperoxide KO$_2$ is a molecular analog of strongly-correlated systems, comprising of orbitally degenerate magnetic O$_2^-$ ions. Using first-principles electronic structure calculations, we set up an effective spin-orbital model…

We describe a variational theory of multi-band two-dimensional electron gases that captures the interplay between electrostatic confining potentials, orbital-dependent interlayer electronic hopping and electron-electron interactions, and…

The concept of spin-orbital entanglement on superexchange bonds in transition metal oxides is introduced and explained on several examples. It is shown that spin-orbital entanglement in superexchange models destabilizes the long-range (spin…

We present the main features of the spin-orbital superexchange which describes the magnetic and optical properties of Mott insulators with orbital degrees of freedom. In contrast to the SU(2) symmetry of spin superexchange, the orbital part…

With octahedrally coordinated $t_{\rm 2g}$ orbitals which are active at filling $n=2$, the $\rm Sr_2CrO_4$ compound exhibits rich interplay of spin-orbital physics with tetragonal distortion induced crystal field tuning by external agent…

We perform combined density functional and dynamical mean-field calculations to study the pyrochlore iridates Lu$_2$Ir$_2$O$_7$, Y$_2$Ir$_2$O$_7$ and Eu$_2$Ir$_2$O$_7$. Both single-site and cluster dynamical mean-field calculations are…

The magnetic pyrochlore oxide materials of general chemical formula R2Ti2O7 and R2Sn2O7 (R = rare earth) display a host of interesting physical behaviours depending on the flavour of rare earth ion. These properties depend on the value of…

Complex oxides with $4d$ and $5d$ transition-metal ions recently emerged as a new paradigm in correlated electron physics, due to the interplay between spin-orbit coupling and electron interactions. For $4d$ and $5d$ ions, the spin-orbit…

Motivated by the report of superconductivity in bilayer La$_3$Ni$_2$O$_7$ at high pressure, we examine the interacting electrons in this system. First-principles many-body theory is utilized to study the normal-state electronic properties.…

Rich properties of systems with strongly correlated electrons, such as transition metal oxides, is largely connected with an interplay of different degrees of freedom in them: charge, spin, orbital ones, as well as crystal lattice. Specific…

During the past five years the low temperature heat capacity of simple semiconductors and insulators has received renewed attention. Of particular interest has been its dependence on isotopic masses and the effect of spin- orbit coupling in…

The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…

Magnetic pyrochlore oxides, including the spin ice materials, have proved to be a rich field for the study of geometrical frustration in 3 dimensions. Recently, a new family of magnetic oxides has been synthesised in which the half of the…

Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Discovering new spin-orbit entangled ground states and emergent phases of matter requires both experimentally probing…

The interplay of spin-orbit-coupling and strong electronic correlations is studied for the single-layer and the bilayer compound of the strontium ruthenate Ruddlesden-Popper series by a combination of first-principles band-structure theory…

Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…

Recently, the effects of spin-orbit coupling (SOC) in correlated materials have become one of the most actively studied subjects in condensed matter physics, as correlations and SOC together can lead to the discovery of new phases. Among…

Electronic and magnetic properties of molybdenum pyrochlores A2Mo2O7 are studied by the fully relativistic density-functional theory plus on-site repulsion (U) method, with focusing on the spin-glass insulating material Y2Mo2O7. We find…

First principles density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are reported for pyrochlore Cd$_2$Os$_2$O$_7$ and Cd$_{2}$Re$_{2}$O$_7$. The transition…

The presence of spin-orbit coupling drives the anomalous magnetotransport at oxide interfaces and forms the basis for numerous intriguing properties of these 2D electron systems, such as topologically protected phases or anti-localization.…