相关论文: Electronic and magnetic structure of CsV$_2$O$_5$

We have attributed magnetism and electronic structure of V2O3 to the V3+ ions. We claim that the V3+ ion in V2O3 should be considered as described by the quantum numbers S=1 and L=3. Such quantum numbers result from two Hund's rules. The…

The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and…

We present two experiments that provide information on spin anisotropy and the magnetic structure of NaxCoO2. First, we report low-energy neutron inelastic scattering measurements of the zone-center magnetic excitations in the magnetically…

The kagome metals AV$_3$Sb$_5$ (A=K,Rb,Cs) present an ideal sandbox to study the interrelation between multiple coexisting correlated phases such as charge order and superconductivity. So far, no consensus on the microscopic nature of these…

We propose an electronic model for the recently discovered hole doped compound ${\rm Y_{2-x} Ca_x Ba Ni O_5 }$. From a multiband Hamiltonian with oxygen and nickel orbitals, a one band model is derived. Holes are described using…

Motifs of periodic modulations are encountered in a variety of natural systems, where at least two rival states are present. In strongly correlated electron systems such behaviour has typically been associated with competition between…

The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission…

We have carried out a wide range of calculations for the $S=1/2$ Heisenberg model with nearest- and second-neighbor interactions on a two-dimensional lattice which describes the geometry of the vanadium ions in the spin-gap system…

We report electronic structure calculations for Ta$_2$PdS$_5$, which is a layered superconductor containing heavy elements and displaying an upper critical field, $H_{c2}(0)$, $\sim$3 times higher than the estimated Pauli limit. We show…

We have employed first-principles electronic structure calculations to examine the hypothetical (but plausible) oxide spinel, LiCr2O4 with the d^{2.5} electronic configuration. The cell (cubic) and internal (oxygen position) structural…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

We combine single-crystal neutron diffraction studies and Monte Carlo simulations to determine the spin structures and finite-temperature phase diagram of the spin-5/2 triangular-lattice antiferromagnet Na$_2$BaMn(PO$_4$)$_2$ in magnetic…

We have investigated electronic structures of a room temperature diluted magnetic semiconductor : Co-doped anatase $\rm TiO_{2}$. We have obtained the half-metallic ground state in the local-spin-density approximation(LSDA) but the…

We present a detailed analysis of the results of our numerical study of the crystal and electronic structure of the room temperature organometallic ferrimagnet of general composition V(TCNE)$_{x}$ with $% x\approx 2$. The results of the…

Bandstructure calculations with different spin arrangement for the spin-chain compound MgVO_3 have been performed, and paramagnetic as well as magnetic solutions with ferro- and antiferromagnetically ordered chains are found, the magnetic…

The quasi 2-d spin 1/2 materials CaV_nO_2n+1 (n=2,3,4) are often treated as systems in which quantum effects play a dominant role: CaV_2O_5 has a spin gap and is thought to be a spin ladder; CaV_3O_7 has unusual long-range magnetic order…

We investigate the electronic structure and magnetic properties of a $J_\text{eff} = 1/2$ iridate Ca$_4$IrO$_6$ and the implications of doping electrons and holes using ab initio density functional theory. Our calculations considering…

Recently discovered alongside its sister compounds KV$_3$Sb$_5$ and RbV$_3$Sb$_5$, CsV$_3$Sb$_5$ crystallizes with an ideal kagome network of vanadium and antimonene layers separated by alkali metal ions. This work presents the electronic…

Inspired by the observation of mass less Dirac particles associated with low energy excitations of 2-dimensional (2D) honeycomb (HC) lattices of group IV atoms (C, Si, Ge, Sn) near the Dirac points (DPs) and spin-orbit interaction (SOI)…

The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…