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

We study the effect of impurity scattering effect in black phosphorurene (BP) in this work. For single impurity, we calculate impurity induced local density of states (LDOS) in momentum space numerically based on tight-binding Hamiltonian.…

We consider a magnetic impurity which interacts by hybridization with a system of strongly correlated conduction electrons. The latter are described by a Hubbard Hamiltonian. By means of a canconical transformation the charge degrees of…

Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications…

We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities;…

Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…

We calculate the spectral densities for two impurities inside an elliptical quantum corral using exact diagonalization in the relevant Hilbert subspace and embedding into the rest of the system. For one impurity, the space and energy…

The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…

We present a first-principles study of the electronic and magnetic properties of epitaxial interfaces between the Heusler compounds Ti$_2$MnIn and Ni$_2$MnIn and the III-V semiconductors, InSb and InAs, respectively. We use density…

We investigate the consequences of non-ideal mixing between silicate, iron metal, and hydrogen for the structures of the cores of sub-Neptunes with implications for super-Earths, warm Neptunes, and ice giants. A method of extrapolating what…

We re-investigate the magnetically frustrated, {\it diamond-lattice-antiferromagnet} spinels FeAl$_2$O$_4$ and MnAl$_2$O$_4$ using magnetization measurements and diffuse scattering of polarized neutrons. In FeAl$_2$O$_4$, macroscopic…

The effect of a magnetic (S=1/2) impurity coupled to a 2D system of correlated electrons (described by the t--J model) is studied by exact diagonalisations. It is found that, if the exchange coupling of the impurity with the neighboring…

We investigated the Cu/Ni-O$_2$ bilayer multi-orbital Hubbard model with Cu/Ni impurity approximation embedded in the O lattice by incorporating the 3d$^{8}$ multiplet structure coupled to a full O-2p band. For this simplified model of…

An analytical solution of the equations describing impurity diffusion due to the migration of nonequilibrium impurity interstitial atoms was obtained for the case of the Robin boundary condition on the surface of a semiconductor. The…

Atomic undercoordination fascinates defects, surfaces, and nanostructures in electronic binding energy, lattice oscillation frequency, elasticity and plasticity (IHPR), thermal stability, photon emisibility, reactivity, dielectrics,…

Control and manipulation of electric current and, especially, its degree of spin polarization (spin filtering) across single molecules are currently of great interest in the field of molecular spintronics. We explore one possible strategy…

The charged and magnetic states of isolated impurities dissolved in amorphous metallic alloy are investigated. The Hamiltonian of the system under study is the generalization of Anderson impurity model. Namely, the processes of elastic and…

Nitrogen-containing bisphosphonates (NBPs) are widely used to treat bone density loss and skeletal disorders. The adsorption, retention, diffusion, and release of (NBPs) in bone minerals are governed by their binding affinities to such…

We study the correlation between an impurity and a small ensemble of bosonic particles in one dimension. Our study analyzes the one-body density matrix and calculates the corresponding von Neumann entanglement entropy as a function of the…

We study the formation of local magnetic moments and magnetic hyperfine fields at an \textit{s-p} impurity diluted in intermetallic Laves phases compounds $R$Ni$_{2}$ ($R$ = Nd, Sm, Gd, Tb, Dy) at finite temperatures. We start with a clean…

We report electronic structure calculations of an iron impurity in gold host. The spin, orbital and dipole magnetic moments were investigated using the LDA+$U$ correlated band theory. We show that the {\em around-mean-field}-LDA+$U$…