相关论文: Electronic Structure of Spin-Chain Compounds: Comm…
Based on First-principles calculation, we have investigated electronic structure of a ZrCuSiAs structured superconductor LaNiPO. The density of states, band structures and Fermi surfaces have been given in detail. Our results indicate that…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
Magnetization data of single crystalline La4Sr10Cu24O41 are presented. In this compound, doped spin chains and undoped spin ladders are realized. The magnetization, at low temperatures, is governed by the chain subsystem with a finite…
Band structure calculations within the local spin-density approximation are presented in order to investigate the electronic and magnetic properties of the zigzag spin-chain compound In$_2$VO$_5$. The essential structural feature of the…
The band structure of the cubic spinel compound LiV_2O_4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear…
Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…
The title quasi-1D copper oxides (0=< x =<0.4) were investigated by neutron diffraction and magnetic susceptibility studies. Polyhedral CuO4 units in the compounds were found to comprise linear-chains at inter-chain distance of…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
We use microprobe Angle-Resolved Photoemission Spectroscopy (muARPES) to separately investigate the electronic properties of CuO2 planes and CuO chains in the high temperature superconductor, YBa2Cu4O8. In the CuO2 planes, a two dimensional…
Spin-$1/2$ chains with alternating antiferromagnetic and ferromagnetic couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density matrix…
We report a quantum Monte Carlo study of the thermodynamic properties of arrays of spin ladders with various widths ($n$), coupled via a weak inter-ladder exchange coupling $\alpha J$, where $J$ is the intra-ladder coupling both along and…
Electronic and magnetic structures of iron selenide compounds Ce2O2FeSe2 (2212\ast) and BaFe2Se3(123\ast) are studied by the first-principles calculations. We find that while all these compounds are composed of one-dimensional (1D) Fe chain…
Intriguing lattice dynamics has been predicted for aperiodic crystals that contain incommensurate substructures. Here we report inelastic neutron scattering measurements of phonon and magnon dispersions in Sr14Cu24O41, which contains…
A study of 4$\alpha$ linear-chain structure in high-lying collective excitation states of $^{16}$O with a covariant density functional theory is presented. The low-spin states are obtained by configuration mixing of particle-number and…
Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
The present study shows that the electronic structure of the $\beta$-$AV\_6O\_{15}$ family of compounds ($A = Sr, Ca, Na ...$) is based on weakly interacting two-leg ladders, in contrast with the zig-zag chain model one could expect from…
The present paper studies, using ab-initio calculations, the influence of the incommensurate structural modulations on the low energy physics of the $Sr\_{14-x}Ca\_xCu\_{24}O\_{41}$ oxides. On-site, nearest-neighbor and…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…