Related papers: Systematic first-principles study of impurity hybr…
We consider the Hubbard model with a magnetic Anderson impurity coupled to a lattice site. In the case of infinite dimensions, one-particle correlations of the impurity electron are described by the effective Hamiltonian of the two-impurity…
The effect of magnetic bond disorder in otherwise antiferro nematic ordered system is investigated. We introduced triangular-shaped ferromagnetic bond disorder in the S=1 bilinear-biquadratic model on a triangular lattice. It is shown that…
Anderson models, based on quantum chemical studies of the molecule of U(C_8H_8)_2, are applied to investigate the problem of an U impurity in a metal. The special point here is that the U 5f-orbitals are divided into two subsets: an almost…
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin…
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy…
Crystal structures of a series of La1-xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8) intermetallic compounds have been investigated by both neutron and X-ray diffraction, and their physical properties have been characterized by magnetic…
Using the natural orbitals renormalization group, we studied the problem of a localized spin- 1/2 impurity coupled to two helical liquids via the Kondo interaction in a quantum spin Hall insulator, based on the Kane-Mele model defined in a…
We have studied the electronic and magnetic properties of Fe-Pt, Co-Pt and Ni-Pt alloy systems in ordered and disordered phases. The influence of various exchange-correlation functionals on values of equilibrium lattice parameters and…
We have studied the electronic and local magnetic structure of the hydrogen interstitial impurity at the tetrahedral site in diamond-structure Ge, using an empirical tight binding + dynamical mean field theory approach because within the…
Tailoring the electronic and optical properties of nitride-based alloys for optoelectronic applications in the ultraviolet and red spectral range has attracted significant attention in recent years. Adding boron nitride (BN) to indium…
Neutron scattering experiments have been carried out to explore Ni-impurity effects on static spin correlations in La2-xSrxCuO4 (LSCO) in the vicinity of the superconductor-insulator boundary where both parallel and diagonal spin-density…
The two dimensional Thomas-Fermi approximation is applied to the problem of parabolic quantum dot composed of N electrons and an on-center impurity. Change induced by impurity on electron density, chemical potential and total energy is…
We consider a strongly correlated ladder with diagonal hopping and exchange interactions described by $t-J$ type hamiltonian. We study the dynamics of a single hole in this model in the presence of a static non-magnetic (or magnetic)…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
We demonstrate that chirality of the electron scattering in Weyl semimetals leads to the formation of magnetic chemical bonds for molecular states of a pair of impurities. The effect is associated with the presence of time-reversal symmetry…
The electronic structure and magnetism in the sodium nickelate NaNiO_2 in the low-temperature phase is studied from density-functional calculations using the linear muffin-tin orbitals method. An antiferromagnetic solution with a magnetic…
The electronic states of many Mott insulators, including iridates, are often conceptualized in terms of localized atomic states such as the famous "$J_\text{eff}=1/2$ state". Although, orbital hybridization can strongly modify such states…
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $\delta$-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which…