相关论文: Ab initio analysis of the tight-binding parameters…

By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show…

$\alpha$-RuCl$_3$ has been extensively studied recently because of potential bond-dependent Kitaev magnetic exchange interactions and the resulting quantum spin liquid phase that can be realized therein. It has been known that the covalency…

We have described properties of LiCoO_2 within the Quantum Atomistic Solid State (QUASST) theory taking into account very strong electron correlations, predominantly of the intra-atomic origin, spin-orbit coupling and the detailed local…

Combining thermodynamic measurements with theoretical density functional and thermodynamic calculations we demonstrate that the honeycomb lattice iridates A2IrO3 (A = Na, Li) are magnetically ordered Mott insulators where the magnetism of…

The Heisenberg-Kitaev (HK) model on the triangular lattice is conceptually interesting for its interplay of geometric and exchange frustration. HK models are also thought to capture the essential physics of the spin-orbital entanglement in…

We employ first-principles density-functional theory, to perform a comparative investigation of the effect of the spin-orbit coupling (SOC) on the electronic and magnetic properties of three experimentally synthesized and characterized…

$\alpha$-RuCl$_3$ is a candidate Kitaev material that exhibits zigzag antiferromagnetic ordering below 7 K. One contentious issue regarding this material is its bulk structure in the low-temperature phase. Recently, it has become generally…

We investigate the thickness-dependent electronic structure of ultrathin SrIrO$_3$ and discover a transition from a semimetallic to a correlated insulating state below 4 unit cells. Low-temperature magnetoconductance measurements show that…

In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…

We report magnetization measurements, full-potential band structure calculations, and microscopic modeling for the spin-1/2 Heisenberg magnets A2CuP2O7 (A = Na, Li). Based on a quantitative evaluation of the leading exchange integrals and…

The quantum spin liquid states as a natural ground state of the Kitaev model has led to a quest for new materials candidates hosting Kitaev physics. Yet, there are very few material candidates in this category. Using a combination of $ab$…

Head-to-head ferroelectric domain walls are intrinsically charged, and are typically compensated by a mix of oppositely charged defects and free electrons. The free electrons form a two-dimensional electron gas (2DEG) along the domain wall.…

We performed resonant x-ray diffraction experiments at the $L$ absorption edges for the post-perovskite-type compound CaIrO$_{3}$ with $(t_{2g})^5$ electronic configuration. By observing the magnetic signals, we could clearly see that the…

On the textbook example of an isolated antiferromagnetic Heisenberg dimer, we demonstrate that the magnetic form factor and the magnetic electron density distribution can be extracted from the momentum-dependence of the inelastic neutron…

We used fully correlated ab initio calculations to determine the effective parameters of Hubbard and t - J models for the thermoelectric misfit compound $\rm Ca_3Co_4O_9$. As for the $\rm Na_xCoO_2$ family the Fermi level orbitals are the…

We report the magnetic diffraction pattern and spin wave excitations in (CD$_3$)$_2$ND$_2$[Mn(DCO$_2$)$_3$] measured using elastic and inelastic neutron scattering. The magnetic structure is shown to be a G-type antiferromagnet with moments…

In perovskite-type compounds, the interplay of cooperative Jahn-Teller effect, electronic correlations and orbital degree of freedom leads to intriguing properties. $\mathrm{NaCrF_{3}}$ is a newly synthesized Jahn-Teller active…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

We put forward a scheme to study the anisotropic magnetic couplings in Sr2IrO4 by mapping fully relativistic constrained noncollinear density functional theory including an on-site Hubbard U correction onto a general spin model Hamiltonian.…

In this chapter we review the quantitative and qualitative aspects of describing the properties of magnetic solids on the basis of electronic Hamiltonian. We show that a spin Hamiltonian approach becomes consistent with an electronic…