Related papers: Multi-Orbital Molecular Compound (TTM-TTP)I_3: Eff…
Strong correlation effects, which are often associated to the approach to a Mott insulating state, in some cases may be observed even far from half-filling. This typically happens whenever the inter-site Coulomb repulsion induces a tendency…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schroedinger equation for a MT potential. The simple and popular formalism which…
Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…
Recent studies of organic molecular solids are highlighted by their complex phase diagram and light-induced phenomena, such as Mott insulator, spin liquid phase, and superconductivity. However, a discrepancy between experimental observation…
The role of the multiorbital effects on the emergence of frustrated electronic orders on the triangular lattice at half filling is investigated through an extended spinless fermion Hubbard model. By using two complementary approaches,…
We investigate the ground-state properties of a t2g-orbital Hubbard model on a triangular lattice at electron density 5.5 by using numerical techniques. There appear several types of paramagnetic phases, but we observe in common that one or…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we find significant longer-range…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
Magnetic properties in a charge ordered state are examined for the extended Hubbard model at half-filling. Magnetic excitations, magnetic susceptibilities and a nuclear spin relaxation rate are calculated with taking account of fluctuations…
A derivation of the t-J model of a highly-correlated solid is given starting from the general many-electron Hamiltonian with account of the non-orthogonality of atomic wave functions. Asymmetry of the Hubbard subbands (i.e. of ``electron''…
We have calculated the photonic band structures of metallic inverse opals and of periodic linear chains of spherical pores in a metallic host, below a plasma frequency $\omega_{\text{p}}$. In both cases, we use a tight-binding…
Recent advances in the treatment of scattering of charged composite particles are reviewed. In a first part I report on developments of the theory. Specifically I describe the recent completion of the derivation of the co-ordinate space…
We study a two-dimensional single band Hubbard Hamiltonian with antisymmetric spin-orbit coupling. We argue that this is the minimal model to understand the electronic properties of locally non-centrosymmetric transition-metal (TM) oxides…
We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well as bulk diamond and zinc blende structures made of elements…
Band structures of the neutron-rich Mo- and Ru-isotopes around A $\sim $ 110 are investigated using the triaxial projected shell model (TPSM) approach employing multi-quasiparticle configuration space. The mass region under investigation…
A new non-perturbative framework for many-body correlated systems is formulated by extending the operator projection method (OPM). This method offers a systematic expansion which enables us to project into the low-energy structure after…