相关论文: Theoretical study on copper's energetics and magne…

The magnetic excitation spectrum in the two-dimensional (2D) S=1/2 Heisenberg antiferromagnet copper deuteroformate tetradeuterate (CFTD) has been measured for temperatures up to T\sim J/2, where J=6.31+-0.02 meV is the 2D exchange…

The structure of the joint phase diagram demonstrating high-$T_c$ superconductivity of copper oxides is studied on the basis of the theory of interaction-induced flat bands. Prerequisites of an associated topological rearrangement of the…

Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…

While superconductors are conventionally established by attractive interactions, higher-temperature mechanisms for emergent electronic pairing from strong repulsive electron-electron interactions remain under considerable scrutiny. Here, we…

The copper-oxide based high temperature superconductors have complex phase diagrams with multiple ordered phases. It even appears that the highest superconducting transition temperatures for certain cuprates are found in samples which…

We investigate, using a first-principles density-functional methodology, the nature of magnetism in monolayer $1T$-phase of tantalum disulfide ($1T$-TaS$_2$ ). Magnetism in the insulating phase of TaS$_2$ is a longstanding puzzle and has…

We study the spin excitation spectra and the dynamical exchange coupling between iron adatoms on a Bi bilayer nanoribbon. We show that the topological character of the edge states is preserved in the presence of the magnetic adatoms.…

The charge dynamics of the copper oxide materials in the underdoped and optimal doped regimes is studied within the framework of the fermion-spin theory. The conductivity spectrum shows the non-Drude behavior at low energies and unusual…

The magnetic structures and spin dynamics of Na$_{2}$Co$_{2}$TeO$_{6}$ and Na$_{2}$Ni$_{2}$TeO$_{6}$ are investigated by means of elastic and inelastic neutron scattering measurements and the results are discussed in the context of a…

Short period ferroelectric/ferroelectric BaTiO3 (BTO)/PbTiO3 (PTO) superlattices are studied using density functional theory. Contrary to the trends in paraelectric/ferroelectric superlattices the polarization remains nearly constant for…

Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…

By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show…

The magnetic properties of the two-channel periodic Anderson model for uranium ions, comprised of a quadrupolar and a magnetic doublet are investigated through the crossover from the mixed-valent to the stable moment regime using dynamical…

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…

Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…

The hope that copper doped lead apatite Pb$_9$Cu(PO$_4$)$_6$O is a room-temperature superconductor has largely been dashed by global research efforts. Nevertheless, according to the current state of knowledge, the material has interesting…

The magnetic ground-state of copper metaborate is investigated by means of elastic neutron scattering.The magnetic structure of CuB2O4 is incommensurate with respect to the chemical lattice at T=1.8K and undergoes a continuous phase…

The magneto-optical properties of titanium dioxide systems are related to the presence of impurity states in the band gap due to oxygen vacancies. To understand about the interplay between localized electrons and structural distortions at…

Different configurations of magnetic orders and cation distributions for NiFe2O4 are studied by the density functional based methods with the possible inclusion of the on-site Coulomb interaction U. The lowest energy state is an inverse…

Motivated by the recent finding of superconductivity in layered CoO_2 compounds, we investigate superconducting and magnetic instabilities of interacting electrons on the two-dimensional triangular lattice. Using a one-loop renormalization…