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

We investigate the properties of CuVOF$_4$(H$_2$O)$_6$$\cdot$H$_2$O, in which two different spin species, Cu(II) and V(IV), form antiferromagnetic spin-1/2 dimers with weak interdimer coupling provided via hydrogen bonding. Using…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

We report on the low-frequency optical excitations in the multiferroic ground state of polycrystalline FeCr2S4 in the frequency range 0.3-3~THz and their changes upon applying external magnetic fields up to 7~T. In the ground state below…

We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…

We report angle-resolved photoemission (ARPES) measurements, density functional and model tight-binding calculations on Ba$_2$IrO$_4$ (Ba-214), an antiferromagnetic ($T_N=230$ K) insulator. Ba-214 does not exhibit the rotational distortion…

The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…

We investigate magnetic properties of the $s$ = 1/2 compound K$_{2}$Cu$_{3}$(MoO$_{4}$)$_{4}$ by combining magnetic susceptibility, magnetization, specific heat, and electron spin resonance (ESR) with density functional calculations. Its…

Cs2CoBr4 is a triangular-lattice antiferromagnet which can be viewed as weakly interacting spin chains due to spatially anisotropic frustrating exchange couplings. The spin-orbit interaction in Co(2+) spin-3/2 ions leads to a strong…

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…

The compounds A2Cu3O(SO4)3 (A=Na,K) are characterized by copper hexamers which are weakly coupled along the b-axis to realize one-dimensional antiferromagnetic chains below TN=3 K, whereas the interchain interactions along the a- and c-axes…

The elementary CuO2 plane sustaining cuprate high-temperature superconductivity occurs typically at the base of a periodic array of edge-sharing CuO5 pyramids. Virtual transitions of electrons between adjacent planar Cu and O atoms,…

We study the low-energy properties of a sawtooth chain with spin-1's at the bases of the triangles and spin-1/2's at the vertices of the triangles. The spins have Heisenberg antiferromagnetic interactions between nearest neighbors, with a…

X-ray diffraction, thermodynamic measurements, and density-functional band-structure calculations are used to study the magnetic behavior of BaCuTe$_{2}$O$_{6}$, a member of the $A$CuTe$_2$O$_6$ structural family that hosts complex…

We report the observation of magnetic superstructure in a magnetization plateau state of SrCu2(BO3)2, a frustrated quasi-two-dimensional quantum spin system. The Cu and B nuclear magnetic resonance (NMR) spectra at 35 mllikelvin indicate an…

We present a detailed investigation of the magnetic properties of complex vanadium phosphates M(VO)2(PO4)2 (M = Ca, Sr) by means of magnetization, specific heat, 31P NMR measurements, and band structure calculations. Experimental data…

By considering two {\it ab initio}-based complementary approaches, we analyze the electronic structure and extract effective spin models of BaCo$_2$(AsO$_4$)$_2$, a honeycomb material which has been proposed as a candidate for Kitaev…

We present the results of band structure calculations for ACr2X4 (A=Zn, Cd, Hg and X=O, S, Se) spinels. Effective exchange coupling constants between Cr spins are determined by fitting the energy of spin spirals to a classical Heisenberg…

Ca$_{3}$Ru$_{2}$O$_{7}$ is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a…

We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…

The doping and temperature dependent optical conductivity spectra of the quasi-two-dimensional Ca_{2-x}Sr_xRuO_4 (0.0=<x=<2.0) system were investigated. In the Mott insulating state, two electron correlation-induced peaks were observed…