相关论文: Systematic first-principles study of impurity hybr…
We investigate the effect of spin-orbit coupling on the behavior of magnetic impurity at the edge of a zigzag graphene ribbon by means of quantum Monte Carlo simulations. A peculiar interplay of Kane-Mele type spin-orbit and impurity-host…
Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the…
Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni$_{13-n}$Ag$_n$ nano clusters, for all compositions.…
On the basis of density functional calculations, we report on a comprehensive study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties for Fe$_2$Ni$_{1+x}$Al$_{1-x}$…
The spin-wave theory and the coherent potential approximation are applied to a spin S Heisenberg antiferromagnet with nonmagnetic impurities on square lattice. The impurity effects are taken into account by substituting S(1-x) for S and…
We study the Ruderman-Kittel-Kasuya-Yosida interaction between magnetic impurities embedded in $p$-doped transition metal dichalcogenide triangular flakes. The role of underlying symmetries is exposed by analyzing the interaction as a…
We suggest the tried approach of impurity band engineering to produce flat bands and additional nodes in Dirac materials. We show that surface impurities give rise to nearly flat impurity bands close to the Dirac point. The hybridization of…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
The influence of dilution with non--magnetic impurities on the order in the ground state of the $S=1/2$ Heisenberg antiferromagnet is investigated by Quantum Monte Carlo simulations. Data of the spin correlation functions and thermodynamic…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
We report an investigation of the structural and electronic properties of hybrid superconductor/ferromagnet (S/F) bilayers of composition Nb/Cu$_{60}$Ni$_{40}$ prepared by magnetron sputtering. X-ray and neutron reflectometry show that both…
We report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between $3d_{x^2-y^2}$ orbitals derived from Ni (or Ni and O) in one layer…
A low concentration of cobalt clusters with a fcc structure and containing almost one thousand atoms are embedded in two different metallic matrices: platinum and niobium. Samples have been prepared using a co-deposition technique. Cobalt…
We study entanglement of a pair of qubits and the bipartite entanglement between the pair and the rest within open-ended Heisenberg $XXX$ and XY models. The open boundary condition leads to strong oscillations of entanglements with a…
The effects of spin-1 impurities introduced in dimerized antiferromagnetic spin chains are studied using Lanczos diagonalization and quantum Monte Carlo simulations. Firstly, the magnitude of the interaction between a Ni-ion replacing a…
The details of the temper embrittlement mechanism in steels caused by impurities are unknown. Especially from an atomistic point of view, there are still open questions regarding their interactions with alloying elements such as Ni, Cr, and…
Low-lying excited states as well as the ground state of the spin-1 antiferromagnetic Heisenberg chain with a spin-1/2 impurity are studied by means of a method of numerical diagonalization. The isotropic nearest-neighbor exchange coupling…
Using the natural orbitals renormalization group (NORG) method, we have investigated the screening of the local spin of an Anderson impurity interacting with the helical edge states in a quantum spin Hall insulator. We find that there is a…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
Rhombohedral B$_{12}$ unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B$_{12}${E-E-E} generic formulation. The present work focuses…