相关论文: Correlation strength, orbital-selective incoherenc…

To elucidate the role played by the transition metal ion in the pnictide materials, we compare the electronic and magnetic properties of BaFe_{2}As_{2} with BaMn_{2}As_{2}. To this end we employ the LDA+Gutzwiller method to analyze the mass…

Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…

We study quantum interference effects on the transition strength for strongly localized electrons hopping on 2D square and 3D cubic lattices in the presence of a magnetic field B. These effects arise from the interference between phase…

Defects intentionally introduced into magnetic materials often have a profound effect on the physical properties. Specifically tailored neutron spectroscopic experiments can provide detailed information on both the local exchange…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

We present first principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a…

Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on temperature, so the calculations must account for thermally…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…

By means of Dynamical Mean-Field Theory we investigate the spin response function of a model for correlated materials with d- or f-electrons hybridized with more delocalized ligand orbitals. We point out the existence of two different…

The puzzling absence of Pu magnetic moments in a PuAm environment is explored using the self-consistent Dynamical Mean Field Theory (DMFT) calculations in combination with the Local Density Approximation. We argue that delta-Pu -Am alloys…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

Recent studies reveal a pressure induced transition from a paramagnetic tetragonal phase (T) to a collapsed tetragonal phase (CT) in $CaFe_2As_2$, which was found to be superconducting with non-hydrostatic pressure at low temperature. We…

The dephasing time of disordered two-dimensional electron gas in a modulated magnetic field is studied. It is shown that in the weak inhomogeneity limit, the dephasing rate is proportional to the field amplitude, while in strong…

Recent experiments on the amorphous magnetic semiconductor Gd_x Si_{1-x}, Phys. Rev. Lett. 77, 4652 (1996), ibid 83, 2266 (1999), ibid 84, 5411 (2000), ibid 85, 848 (2000), have revealed an insulator-metal transition (i-m-t), as a function…

The presence of two types of holes, namely the Dirac holes and the massive holes, in a two-dimensional sample exposed to an external permanent magnetic field leads to the emergence of the temperature and magnetic field-dependent…

The local environment of Mn atoms in stoichiometric Ni-Mn-Ga Heusler alloys was investigated using Nuclear Magnetic Resonance (NMR) and interpreted with the help of Density Functional Theory (DFT) methods. In cubic austenite, the…

We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…

Chemical substitution is commonly used to explore new ground states in materials, yet the role of disorder is often overlooked. In Mn-substituted BaFe$_{2}$As$_{2}$ (MnBFA), superconductivity (SC) is absent, despite being observed for…

Electronic correlations control the normal state of bulk high-Tc cuprates. Strong correlations also suppress the charge transport through cuprate grain boundaries (GBs). The question then arises if these correlations can produce magnetic…