Related papers: The Antiferromagnetic Band Structure of La2CuO4 Re…
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 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…
The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
A microscopic theory for the NMR anomalies of the planar Cu and O sites in superconducting La_1.85Sr_0.15CuO_4 is presented that quantitatively explains the observations without the need to invoke anit-ferromagnetic spin fluctuations on the…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
We present the results of a new Hubbard model for optimally doped LaSrCuO. This model uses parameters derived from BLYP calculations on the cluster CuO6. It explicitly includes the Cu dx2-y2 and dz2 orbitals, the O psigma orbitals, and the…
In the present work we report the band structure calculations for the high temperature superconductor Nd$_{2-x}$Ce$_x$CuO$_4$ in the regime of strong electronic correlations within an LDA+GTB method, which combines the local density…
Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…
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…
Results from different sets of band calculations for undoped and doped HgBa$_2$CuO$_4$ show that small changes in localization can lead to very different ground states. The normal LDA results are compared with 'modified' LDA results, in…
We calculate the antiferromagnetic spin wave dispersion in the half-filled (electronic density n=1) Hubbard model for a two-dimensional square lattice, using the random phase approximation (RPA) in a broken symmetry (spin density wave)…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within the envelope function method to calculate the subband…
Recently we presented a new band structure for La(2-x)Sr(x)CuO(4) and other high temperature superconductors in which a second narrow band was seen to cross the primary band at the Fermi level. The existence of this second Fermi level band…
We investigate spin-dependent electronic states of antiferromagnetic (AFM) lanthanum chromite (LaCrO$_3$), lanthanum manganite (LaMnO$_3$), and lanthanum ferrite (LaFeO$_3$) using spin-polarized first-principles density functional theory…
The two-dimensional (2D) quantum spin system (CuCl)LaNb2O7 has a spin-singlet ground state with a gap of 2.3 meV, while the isostructural material (CuBr)LaNb2O7 displays collinear antiferromagnetic order at TN = 32 K. Here we report on the…
The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
We present the influences of electronic and magnetic correlations and doping evolution on the groundstate properties of recently discovered superconductor Ba$_{2}$CuO$_{4-\delta}$ by utilizing the Kotliar-Ruckenstein slave boson method.…