相关论文: Hyperfine Interaction in USb2 Crystal

The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…

We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying $\pi$ magnetism. Our prototype structures include both benzenoid ([$n$]triangulenes and a…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…

Uranium 5f electrons often yield heavy-fermion behavior via Kondo screening. However, the pronounced bad-metallic transport of uranium mononitride (UN) defies an incoherent Kondo explanation. Using density-functional theory combined with…

In the interaction of two electric quadrupoles, there is at short distances a contact term proportional to the second derivative of a delta function. This contact term contributes to the hyperfine splitting of bound states of two particles…

Large scale ab initio calculations of the electric contribution (i.e. the electric field gradient) to the electric quadrupole hyperfine interaction constants $B$ for the $5p~^2P_{3/2}$ state in $^{109}$Cd$^+$ ion and the $5s5p~^3P_{1,2}$…

Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…

The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…

Iron-sulfur clusters conduct a wide variety of biochemical reactions that are conserved across all domains of life. The hyperfine structure of reactive ligands of these clusters can be studied experimentally and theoretically by means of…

Recent calculations, concerning the magnetism of uranium in the U/Fe multilayer system have described the spatial dependence of the 5f polarization that might be expected. We have used the x-ray resonant magnetic reflectivity technique to…

We investigate interactions between the proton spin, the deuteron spin, and the orbital angular momentum in the electronic ground state of the HD molecule. These interactions lead to hyperfine splittings of molecular energy levels. Our…

Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…

In Uranium-based heavy fermion system, the 5f electrons display an intermediate character between partial localization and partial itinerancy, which makes the Kondo problem more complicated. Here we use scanning tunneling…

Hyperfine interaction (HF) is of key importance for the functionality of solid-state quantum information processing, as it affects qubit coherence and enables nuclear-spin quantum memories. In this work, we complete the theory of the basic…

While attaining external field control of bimolecular chemical reactions has long been a coveted goal of physics and chemistry, the role of hyperfine interactions and dc magnetic fields in achieving such control has remained elusive. We…

In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of…

We study how the electron-electron interactions influence the charge distributions in the metallic state of quasicrystals. As a simple theoretical model, we introduce an extended Hubbard model on the Penrose lattice, and numerically solve…

It has been a great challenge to explore many-body effects in heavy fermion systems with $ab$-$initio$ approaches. We computed the electronic structure of UTe$_{2}$ without purposive judgements, such as intentional selection of on-site…