相关论文: Effects of nonstoichiometry in A3C60 (A= K, Rb)
The influence of vacancies in the $C$ sub-lattice of $MgCNi_{3}$, on its structural, electronic and magnetic properties are studied by means of the density-functional based Korringa-Kohn-Rostoker Green's function method formulated in the…
Using ab-initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCNR). Single (V_C and V_Si) and double (V_SiV_Si and V_SiV_C)…
With quantum Monte Carlo methods, we investigate the consequences of placing a magnetic adatom adjacent to a vacancy in a graphene sheet. We find that instead of the adatom properties depending on the energy of the adatom orbital, as in a…
We study the ground state properties of the Kitaev-Heisenberg model in a magnetic field and explore the evolution of spin correlations in the presence of non-magnetic vacancies. By means of exact diagonalizations, the phase diagram without…
We study quantum interference effects in a two-dimensional chiral metal (bipartite lattice) with vacancies. We demonstrate that randomly distributed vacancies constitute a peculiar type of chiral disorder leading to strong modifications of…
The effect of lithium vacancies in the hexagonal structure of $\alpha-$Li$_3$N, is studied within the framework of density functional theory. Vacancies ($\square$) substituting for lithium in $\alpha-$Li$_2$(Li$_{1-x}\square_x$)N are…
Crystals of $^4$He contain vacancies that move around by a quantum mechanical hopping process. The density and pressure of these vacancies can be experimentally studied. The accuracy of the experiments is high enough to detect the effect of…
We argue that the motion of vacancies in a pinned vortex lattice may dominate the contribution to the Hall effect in an appropriate parameter regime for a superconductor. Based on this consideration a model is constructed to explain the…
Tungsten trioxide (WO$_3$) is a paradigmatic electrochromic material, whose peculiar optical properties in the presence of oxygen vacancies or intercalated alkali atoms have been observed and investigated for a long time. In this paper we…
We report an approach for three-dimensional imaging of single vacancies using high precision quantitative high-angle annular dark-field Z-contrast scanning transmission electron microscopy (STEM). Vacancies are identified by both the…
We use ab-initio calculations to predict the thermal conductivity of cubic SiC with different types of defects. An excellent quantitative agreement with previous experimental measurements is found. The results unveil that B$_\mathrm{C}$…
Vacancy defects in isotropic noncollinear antiferromagnets produce long-range spin textures. By developing a "magnetic elasticity theory", we demonstrate that a vacancy-induced readjustment in the spin configuration decays algebraically…
It is well known that the irradiation-induced defects strongly influence the mechanical properties of zirconium (Zr) or its alloys in nuclear reactors. However, how the point defect changes the mechanical properties has been rarely studied.…
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…
Recent LHC results concerning the mass of the Higgs boson indicate that the vacuum in our Universe may be unstable. We analyze properties of unstable vacuum states from the point of view of the quantum theory of unstable states. From the…
We study a noninteracting supersymmetric model in an expanding FRW spacetime. A soft supersymmetry breaking induces a nonzero contribution to the vacuum energy density. A short distance cutoff of the order of Planck length provides a scale…
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…
The combination of pressure and vacancy defects are investigated to find the ideal conditions that would create meaningful $sp^3$ interlinking without causing severe damage to the single-walled carbon nanotubes (SWCNTs). Naturally occurring…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…