相关论文: Systematic first-principles study of impurity hybr…

The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…

The local structure of (Al_0.06V_0.94)_2O_3 in the paramagnetic insulating (PI) and antiferromagnetically ordered insulating (AFI) phase has been investigated using hard and soft x-ray absorption techniques. It is shown that: 1) on a local…

We show that an impurity quasiparticle immersed in a Bose-Einstein condensate, known as a Bose polaron, exhibits topological properties characterized by a nonzero Berry curvature, which is induced by Weyl nodes that emerge via interspecies…

Embedding silicon nanoparticles in an intermetallic matrix is a promising strategy to produce remarkable bulk anode materials for lithium-ion (Li-ion) batteries with low potential, high electrochemical capacity and good cycling stability.…

We investigate the effect of impurities in multiferroic materials using an equation of motion approach for the spin dynamics of the host multiferroic compound. We model the impurities as a two-level system and focus on the regime where the…

Nanocrystalline Al-doped nickel ferrite powders have been synthesized by sol-gel auto-ignition method and the effect of non-magnetic aluminum content on the structural and magnetic properties has been studied. The X-ray diffraction (XRD)…

We investigate electron correlation effects in stoichiometric Titanium Nitride (TiN) using a combination of electronic structure and many-body calculations. In a first step, the Nth-order muffin tin orbital technique is used to obtain…

The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the…

We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…

The low-lying eigenstates of a one-dimensional (1D) system of many impenetrable point bosons and one moving impurity particle with repulsive zero-range impurity-boson interaction are found for all values of the impurity-boson mass ratio and…

Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…

We develop a microscopic theory of the single impurity Kondo effect on a metallic surface. We calculate the hybridization energies for the Anderson Hamiltonian of a magnetic impurity interacting with surface and bulk states and show that,…

We examine the effects of intra-environmental coupling on decoherence by constructing a low temperature spin--spin-bath model of an atomic impurity in a Debye crystal. The impurity interacts with phonons of the crystal through…

We study the possibility of d0 ferromagnetism in the compound MgO doped with nitrogen (N). The Haldane-Anderson impurity model is formulated within the tight-binding approximation for determining the host band-structure and the…

We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the…

We review the progress of nonmagnetic impurity doping study on the Fe-based superconductors. On the theoretical side, two highly potential candidates for the pairing symmetry order parameter, i.e. the multi-gap s++ and s+- wave models, have…

Imidazoline-based nitroxide radicals are often used as spin probes for medium acidity and polarity in different systems. In this work, using the density functional theory (DFT) approach, we have studied how physico-chemical characteristics…

We consider electronic spectra of twisted carbon nanotubes and their perturbation by impurity atoms absorbed at different positions on nanotube surface within the framework of Anderson hybrid model. A special attention is given to the cases…

When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…