相关论文: 3d transition metal impurities in diamond: electro…

Characterising charge transport in a material is central to the understanding of its electrical properties, and can usually only be inferred from bulk measurements of derived quantities such as current flow. Establishing connections between…

The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…

Cobalt-related impurity centers in diamond have been studied using first principles calculations. We computed the symmetry, formation and transition energies, and hyperfine parameters of cobalt impurities in isolated configurations and in…

It is shown that a structural transition in a metal is associated with the opening of the energy pseudogap in the electronic spectrum in a low-temperature phase below the transition temperature. A relation between the magnitude of the…

The continuous scaling of semiconductor-based technologies to micron and sub-micron regimes has resulted in higher device density and lower power dissipation. Many physical phenomena such as self-heating or current leakage become…

In many of three-dimensional metals with the inversion symmetry and a weak spin-orbit interaction, Dirac points of the electron energy spectrum form band-contact lines in the Brillouin zones of these crystals, and electron topological…

Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in…

The presence of nonmagnetic impurities in a 2D ``bad metal'' depresses the superconducting Berezinskii-Kosterlitz-Thouless transition temperature, while leaving the pairing energy scale unchanged. Thus the region of the pseudogap…

In this paper we investigated structural, electronic and magnetic properties of 3d (light) transition metal (TM) atomic chains using first-principles pseudopotential plane wave calculations. Periodic linear, dimerized linear and planar…

We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…

A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX${}_2$; M= transition metal such as Mo, W and X= S, Se, Te), in the…

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;…

In this paper a model for $3d$-subsystem of transition $3d$-metals has been proposed and used for calculation of the cohesive energy dependent on $3d$-band filling of particular metal, its bandwidth and effective intra-atomic interaction…

Energy band structures of metal-deficient hexagonal diborides M$_{0.75}$B$_2$ (M = Nb, Zr and Y) were calculated using the full-potential LMTO method. The metal vacancies change the density of states near the Fermi level and this effect is…

Low temperature quantum corrections to the density of states (DOS) and the conductivity are examined for a two-dimensional(2D) square crystal with substitutional impurities. By summing the leading logarithmic corrections to the DOS its…

We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…

Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…

We have performed density functional calculations of the formation energies of substitutional transition metal (TM) defects, C vacancies, and C interstitial defects in TiC. In addition we have evaluated the migration energy barriers for C…

Conventional electron-phonon coupling induces either odd (triplet) or even (singlet) pairing states in a time reversal and inversion invariant Dirac semi - metal. In certain range of the chemical potential $\mu $ and parameters…

Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers,…