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

Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…

Non-collinear, multi-q spin textures can give rise to exotic, topologically protected spin structures such as skyrmions, but the reason for their formation over simple single-q structures is not well understood. While lattice frustration…

Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…

We discuss the finite-temperature phase diagram of the Heisenberg-Kitaev model on the hexagonal lattice, which has been suggested to describe the spin-orbital exchange of the effective spin-1/2 momenta in the Mott insulating Iridate…

We report high-resolution angle-resolved photoemission spectroscopy measurements on the honeycomb iridate Na2IrO3. Our measurements reveal the existence of a metallic surface band feature crossing the Fermi level with nearly linear…

Electronic structure calculations are presented for the well-known CuGeO3 and the recently discovered isostructural CuSiO3 compounds. The magnitude of the dispersion in chain direction is considerably smaller for CuSiO3, whereas the main…

We report first-principles all-electron density-functional based studies of the electronic structure, magnetic ordering and anisotropy for the V$_{15}$ molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with…

The current efforts to find the materials hosting Kitaev model physics have been focused on Mott insulators of d^5 pseudospin-1/2 ions Ir^{4+} and Ru^{3+} with t_{2g}^5(S=1/2, L=1) electronic configuration. Here we propose that the Kitaev…

We use first principles density functional theory to calculate electronic and magnetic properties of TiF3 using the full potential linearized augmented plane wave method. The LDA approximation predicts a fully saturated ferromagnetic metal…

Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…

We use Ru $L_3$-edge resonant inelastic x-ray scattering (RIXS) to study the full range of excitations in Ca$_3$Ru$_2$O$_7$ from meV-scale magnetic dynamics through to the eV-scale interband transitions. This bilayer $4d$-electron…

Reduced dimensionality and strong electronic correlations, which are among the most important ingredients for cupratelike high-Tc superconductivity, characterize also the physics of nickelate-based heterostructures. Starting from the…

Motivated by growing evidence for the significance of the third-nearest-neighbor Heisenberg ($J_3$) interaction in candidate Kitaev materials, we investigate the dynamical properties of the Kitaev spin liquid (KSL) under a $J_3$…

We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…

Despite similar chemical compositions, LiOsO$_3$ and NaOsO$_3$ exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO$_3$ is a polar bad metal with a rhombohedral $R3c$…

We discuss relative roles played by the magnetic inversion symmetry breaking and the ferroelectric (FE) atomic displacements in the multiferroic state of YMnO3. For these purposes we derive a realistic low-energy model, using results of…

We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into…

In transition-metal compounds with partially filled $4d$ and $5d$ shells spin-orbit entanglement, electronic correlations, and crystal-field effects conspire to give rise to a variety of novel forms of topological quantum matter. This…

Recently there has been a renewed interest in properties of the higher-spin Kitaev models, especially their low-dimensional analogues with additional interactions. These quasi-1D systems exhibit rich phase diagrams with symmetry-protected…