Related papers: Ab initio effective Hamiltonians for cuprate super…
A unified theory for the cuprates and the iron-based superconductors is derived on the basis of common features in their electronic structures including quasi-two-dimensionality, and the large-U nature of the electron orbitals close to E_F…
A coherent state representation for the electrons of ordered antiferromagnets is used to derive effective Hamiltonians for the dynamics of holes in such systems. By an appropriate choice of these states, the constraint of forbidden double…
High-temperature superconductivity emerges in a host of different quantum materials, often in a region of the phase diagram where the electronic kinetic energy is comparable in magnitude with the electron-electron Coulomb repulsion.…
We use the composite operator method (COM) to analyze the strongly correlated repulsive Hubbard model, investigating the effect of nearest-neighbor hoppings up to fourth order on a square lattice. We consider two sets of self-consistent…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
Accurate ab initio calculations on embedded Cu_4O_{12} square clusters, fragments of the La_2CuO_4 lattice, confirm a value of the nearest neighbor antiferromagnetic coupling (J=124 meV) previously obtained from ab initio calculations on…
We investigate the ground-state properties of the two-dimensional Hubbard model, based on the off-diagonal wave function variational Monte Carlo method. We use an optimized wave function that is improved from an initial one-body wave…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
We formulate the Hubbard model for the simple cubic lattice in the representation of interacting dimers applying the exact solution of the dimer problem. By eliminating from the considerations unoccupied dimer energy levels in the large U…
The three-dimensional topological insulator \ce{Bi2Te3} differs from other topological insulators in the \ce{Bi2Se3} family in that the effective Hamiltonian of its surface states on a flat semi-infinite slab requires the addition of a…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
The properties of open quantum systems are described well by an effective Hamiltonian ${\cal H}$ that consists of two parts: the Hamiltonian $H$ of the closed system with discrete eigenstates and the coupling matrix $W$ between discrete…
The minimal ingredients to explain the essential physics of layered copper-oxide (cuprates= materials remains heavily debated. Effective low energy single-band models of the copper-oxygen orbitals are widely used because there exists no…
A multi-orbital model for a CoO_2-layer in Na_xCoO_2 is derived. In this model the kinetic energy for the degenerate t_2g-orbitals is given by indirect hopping over oxygen, leading naturally to the concept of four inter-penetrating Kagome…
High-$T_c$ superconductors with CuO$_2$ layers, manganites La$_{1-x}$Sr$_x$MnO$_3$, and cobaltites LaCoO$_3$ present several mysteries in their physical properties. Most of them are believed to come from the strongly-correlated nature of…
Copper-oxide high-temperature (high-$T_c$) superconductors host robust paramagnon excitations whose propagation energies are insensitive to hole concentration and correlate with maximal measured superconducting transition temperatures.…
Superconductivity is an emergent phenomena in the sense that the energy scale associated with Cooper pairing is generically much lower than the typical kinetic energy of electrons. Addressing the mechanism of Cooper pairing amounts to…
The transition mechanism in high temperature cuprate superconductors is an outstanding puzzle. A previous suggestion on the role of non-linear local lattice instability modes on the microscopic pairing mechanism in high temperature cuprate…
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…