相关论文: The electronic structure of CuSiO3 - a possible ca…

Temperature dependent EPR studies were performed on a single crystal of CuSiO3.This recently discovered compound is isostructural with the spin-Peierls compound CuGeO3. The EPR signals show different characteristics than those of CuGeO3 and…

Sr_2CuO_3 and Ca_2CuO_3 are considered to be model systems of strongly anisotropic, spin-1/2 Heisenberg antiferromagnets. We report on the basis of a band-structure analysis within the local density approximation and on the basis of…

CuSiO_3, isotypic to the spin - Peierls compound CuGeO_3, was discovered recently as a metastable decomposition product of the silicate mineral dioptase, Cu_6Si_6O_{18}\cdot6H_2O. We investigated the physical properties of CuSiO_3 using…

We study numerically, using a one-dimensional Heisenberg model, the spin-Peierls transition in the linear Cu$^{2+}$ spin-1/2 chains in the inorganic compound CuGeO$_3$ which has been recently observed experimentally. We suggest that the…

Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…

A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

We report the crystal structure, magnetization measurements, and band-structure calculations for the spin-1/2 quantum magnet CaCu2(SeO3)2Cl2. The magnetic behavior of this compound is well reproduced by a uniform spin-1/2 chain model with…

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…

Twisted structures of chiral cubic ferromagnetics MnSi and Cu$_2$OSeO$_3$ can be described both in the frame of the phenomenological Ginzburg-Landau theory and using the microscopical Heisenberg formalism with a chirality brought in by the…

The data on the dispersion of the magnetic excitations of CuGeO_3 in the spin-Peierls dimerized phase are analyzed. On the basis of the lattice structure it is shown that even along the chains the $d=2$ character cannot be neglected. The…

We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes. An effective low-energy model taking into account spin-orbit coupling was…

An overview is given of Raman and infrared spectroscopic studies of the inorganic spin-Peierls compound CuGeO$_3$, with an emphasis on the magnetic fluctuations in the uniform, dimerized, and high field phases of this quasi one dimensional…

We report on the microscopic model of the recently synthesized one-dimensional quantum magnet (NO)Cu(NO3)3. Applying density functional theory band structure calculations, we obtain a leading antiferromagnetic exchange coupling J ~ 200 K,…

Properties of low-dimensional spin-Peierls systems are described by using a one dimensional S=1/2 antiferromagnetic Heisenberg chain linearly coupled to a single phonon mode of wave vector pi (whose contribution is expected to be dominant).…

Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…

By means of density functional theory (DFT) calculations (with and without inclusion of spin-orbit (SO) coupling) we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In…

We present a theoretical and experimental study of a quasi-one-dimensional zigzag antiferromagnet (N_2H_5)CuCl_3, which can be viewed as weakly coupled Heisenberg chains with a frustrated interaction. We first discuss generic features of…

We present electronic structure calculations for the one-dimensional magnetic chain compounds Ca_3CoRhO_6 and Ca_3FeRhO_6. The calculations are based on density functional theory and the local density approximation. We use the augmented…

We analyze the magnetic excitations of a spin-1/2 antiferromagnetic Heisenberg model with alternating nearest neighbor interactions and uniform second neighbor interactions recently proposed to describe the spin-Peierls transition in…