相关论文: Electronic structure of spin 1/2 Heisenberg antife…

We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu$_{2}$(BO$_{3}$)$_{2}$. Based on the hopping integrals and Coulomb interactions…

The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…

We present evidence that crystalline Sr_2Cu(PO_4)_2 is a nearly perfect one-dimensional (1D) spin-1/2 anti-ferromagnetic Heisenberg model (AHM) chain compound with nearest neighbor only exchange. We undertake a broad theoretical study of…

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…

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 have studied the structural, magnetic properties, and electronic structure of the compound InCuPO5 synthesized by solid state reaction method. The structure of InCuPO5 comprises of S = 1/2 uniform spin chains formed by corner-shared CuO4…

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…

The magnetic susceptibility and magnetization of two new layered S=1/2 Heisenberg antiferromagnets with moderate exchange are reported. The two isostructural compounds, (2-amino-5-chloropyridinium)2CuBr4 ((5CAP)2CuBr4) and…

We report high-resolution single-crystal inelastic neutron scattering measurements on the spin-1/2 antiferromagnet Ba(TiO)Cu$_4$(PO$_4$)$_4$. This material is formed from layers of four-site \cupola" structures, oriented alternately upwards…

Sr$_2$IrO$_4$ is an extensively studied spin-orbit coupling induced insulator with antiferromagnetic ground state. The delicate balance between competing energy scales plays crucial role for its low temperature phase, and the route of…

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…

We report on a comprehensive characterization of the newly synthesized Cu$^{2+}$-based molecular magnet [Cu(pz)$_2$(2-HOpy)$_2$](PF$_6$)$_2$ (CuPOF), where pz = C$_4$H$_4$N$_2$ and 2-HOpy = C$_5$H$_4$NHO. From a comparison of theoretical…

The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 is investigated using first principle calculations within the framework of density functional theory. In order to find underlying spin lattice of this…

A series of polycrystalline samples of Sr2-xIrO4 have been synthesized by a solid-state reaction method. The crystal structure of this doped system can be explained on the basis of the extended nature of 5d electrons and strontium vacancies…

Elastic and inelastic neutron scattering were used to study the ordered phase of the quasi-one-dimensional spin-1/2 antiferromagnet ${\rm BaCu_{2}Si_{2}O_{7}}$. The previously proposed model for the low-temperature magnetic structure was…

We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of…

The magnetic properties in the parent compounds are often intimately related to the microscopic mechanism of superconductivity. Here we report the first direct measurements on the electronic structure of a parent compound of the newly…

From experimental and theoretical analyses of magnetic and specific-heat properties, we present the complete magnetic phase diagram of the quasi-one-dimensional antiferromagnet Cu(N$_2$H$_5$)$_2$(SO$_4$)$_2$. On cooling and at zero magnetic…

Less common ligand coordination of transition-metal centers is often associated with peculiar valence-shell electron configurations and outstanding physical properties. One example is the Fe$^+$ ion with linear coordination, actively…

The new antiferromagnetic (AF) compound BaCu_2Si_2O_7 is studied by magnetic susceptibility and neutron scattering techniques. The observed behavior is dominated by the presence of loosely coupled S=1/2 chains with the intrachain AF…