相关论文: Humble planar defects in SiGe nanopillars

We calculate the thermoelectric figure of merit, zT=S^2GT/(\kappa_l+\kappa_e), for p-type Si nanowires with axial Ge heterostructures using a combination of first-principles density-functional theory, interatomic potentials, and…

We report on the high-pressure synthesis of novel nano- and microcrystalline high-quality diamonds with luminescent Ge-related centers. Observation of the four-line fine structure in luminescence at 2 eV (602 nm) at temperatures below 80 K…

We theoretically demonstrate high Quality factor micropillar cavities with record low mode volumes based on the TiO2/SiO2 material system. The proposed cavities have Q/V three orders of magnitude larger than previously reported ones. We…

Geometric frustration is a widespread phenomenon in physics, materials science, and biology, occurring when the geometry of a system prevents local interactions from being all accommodated. The resulting manifold of nearly degenerate…

We theoretically show that IV-VI semiconducting compounds with low-temperature rhombohedral crystal structure represent a new potential platform for topological semimetals. By means of minimal $\mathbf{k}\cdot\mathbf{p}$ models we find that…

The local structure of the AgPbmSbTem+2 series of thermoelectric materials has been studied using the atomic pair distribution function (PDF) method. Three candidate-models were attempted for the structure of this class of materials using…

The IV-VI binary semiconductors and and column V elements crystalize in one of the three varieties derived from the cubic rocksalt structure. The rocksalt structure can be seen as a network of interpenetrating octahedra with an atom at the…

Point defects in semiconductors are becoming central to quantum technologies. They can be used as spin qubits interfacing with photons, which are fundamental for building quantum networks. Currently, the most prominent quantum defect in…

Atomic nanolines are one dimensional systems realized by assembling many atoms on a substrate into long arrays. The electronic properties of the nanolines depend on those of the substrate. Here, we demonstrate that to fully understand the…

The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been…

Transition metal (TM) defects in silicon carbide (SiC) are a promising platform in quantum technology, especially because some TM defects emit in the telecom band. We develop a theory for the interaction of an active electron in the…

Electronic structure calculations for atomic wire of metals like Al, Ga and In are performed for a patterned dihydrogeneted Si(001):1 $\times$ 1 in search of structures with metallic behavior. The dihydrogeneted Si(001) is patterned by…

The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show that when silicon and nitrogen are simultaneously introduced…

The results of spectroscopic and structural studies of phase composition and of defects in nanodiamonds from Efremovka (CV3) and Orgueil (CI) chondrites indicate that nitrogen atomic environment in meteoritic nanodiamonds (MND) is similar…

In this work, we report numerical simulations and experiments of the optical response of a gold nanostrip embedded in a silicon strip waveguide gap at telecom wavelengths. We show that the spectral features observed in transmission and…

In this paper we present a detailed analysis of the atomic and electronic structure of GaAs nanowires using first-principles pseudopotential calculations. We consider six different types of nanowires with different diameters all grown along…

Evolutionary algorithm is combined with full-potential ab-initio calculations to investigate conformational space of (MoS$_2$)$_n$ and (MoSe$_2$)$_n$ (n=1-10) nanoclusters and to identify the lowest energy structural isomers of these…

Topologically close packed phases, among them the $\mu$-phase studied here, are commonly considered as being hard and brittle due to their close packed and complex structure. Nanoindentation enables plastic deformation and therefore…

With the use of the band structure calculations we demonstrate that previously reported [Nat. Materials {\bf 3}, 48 (2004)] experimental crystal and magnetic structures for NaMn$_7$O$_{12}$ are inconsistent with each other. The optimization…

Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…