Materials Literature
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We theoretically study the generic behavior of the penetration depth of the edge states in two-dimensional quantum spin Hall systems. We found that the momentum-space width of the edge-state dispersion scales with the inverse of the penetration depth. As an example of well-localized edge states, we take the Bi(111) ul…
In this paper we report $\text{LDA}+\text{DMFT}$ results (method combining local-density approximation with dynamical mean-field theory) for spectral properties of superconductor LaFePO. Calculated $\mathbf{k}$-resolved spectral functions reproduce recent angle-resolved photoemission spectroscopy data [D. H. Lu et al.…
phenix.model_vs_data is a high-level command-line tool for the computation of crystallographic model and data statistics, and the evaluation of the fit of the model to data. Analysis of all Protein Data Bank structures that have experimental data available shows that in most cases the reported statistics, in particula…
Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge distribution around vacancies in cerium oxide can be gained from a study of high re…
We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal exchange. This is achieved by the consideration of a set of four…
Research into properties of heterogeneous artificial materials, consisting of arrangements of rigid scatterers embedded in a medium with different elastic properties, has been intense throughout last two decades. The capability to prevent the transmission of waves in predetermined bands of frequencies -called bandgaps…
This paper has been withdrawn.
Using first-principles density functional theory method, we have investigated the distribution and magnetism of doped Mn atoms in the vicinity of the 3 (112) grain boundary in Ge. We find that at low concentration, the substitutional sites are energetically favorable over the interstitial ones for Mn. The binding ener…
Continuous-flow, atmospheric-pressure microplamas are a unique class of plasmas that are highly suitable for emerging nanomaterials applications. Here, we present two schemes for the preparation of metal nanoparticles based on these plasma sources. Nanoparticles are synthesized in the gas phase by non-thermal dissocia…
ZnO has gained considerable interest recently as a promising material for a variety of applications. To a large extent, the renewed interest in ZnO is fuelled by its wide direct band gap (3.3 eV at room temperature) and large exciton binding energy (60 meV) making this material, when alloyed with, e.g., Cd and Mg, esp…
Abstract A simple method to prepare large‐scale graphene sponges and free‐standing graphene films using a speed vacuum concentrator is presented. During the centrifugal evaporation process, the graphene oxide (GO) sheets in the aqueous suspension are assembled to generate network‐linked GO sponges or a series of multi…
Abstract Aging and re‐poling induced enhancement of piezoelectricity are found in (K,Na)NbO 3 (KNN)‐based lead‐free piezoelectric ceramics. For a compositionally optimized Li‐doped composition, its piezoelectric coefficient d 33 can be increased up to 324 pC N −1 even from a considerably high value (190 pC N −1 ) by m…
High-voltage electrical fields and low production rate limit electrospinning, the electrical charging of polymer liquids, as a means of nanofiber fabrication. Here, we show a facile method of fabrication of aligned three-dimensional nanofiber structures by utilizing high-speed, rotating polymer solution jets to extrud…
ZnO is an attractive material for applications in electronics, photonics, acoustics, and sensing. In optical emitters, its high exciton binding energy (60 meV) gives ZnO an edge over other semiconductors such as GaN if reproducible and reliable p-type doping in ZnO were to be achieved, which currently remains to be th…
Corrosion of metallic water pipelines is a function of the pipe's surrounding environment (soil and water). This means that it is important to know the physical and chemical characteristics of the pipe's surrounding environment. The corrosion of externally unprotected metallic water pipelines, particularly ductile iro…
Pre-machining of gear wheels is often done by hobbing using a soft work-piece material. Today, almost all of the hobs are used with a hard coating to enhance their life-time considerably. This paper describes the results obtained with a tailored coating in a single tooth cutting test (fly cutting). We show that a nano…
Abstract The precision of photo‐electrochemical etching of perfectly‐ordered macropores in single‐crystalline silicon is limited by pore diameter fluctuations due to doping variations of the starting wafer (striations). The doping variation originates from the rotation during crystal growth in the float‐zone or Czochr…
Ab initio EOM-CCSD calculations have been performed to investigate 2-, 3- and 4-bond 15N–19F coupling constants in mono-, di-, and trifluoroazines. 2J(N–F) values are negative and are dominated by the Fermi-contact (FC) term. Absolute values of 2J(N–F) tend to decrease as the number of N atoms in the ring increases, a…
and N-acetylneuraminic acid (NANA) with ultra fine silica (UFS) modified by protein bovine serum albumin (BS). Methods. Adsorption, IR-, 1 NMR-and laser Doppler spectroscopy. Results. Conditions for obtaining bionanocomposites (BNC) UFS/GlcNAc, UFS/BS/GlcNAc and UFS/BS/NNA are developed. Conclusions. Impellent ability…
Since diamond like carbon layers feature excellent mechanical and tribological behavior under defined environmental circumstances, they are well established in a wide field of industrial and automotive applications in the last decade. However, the pretreatment of the substrate plays also an important role in supportin…