Localized electronic states at grain boundaries on the surface of graphene and graphite
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In quasi-two-dimensional electron systems of layered transition metal dichalcogenides (TMDs) there is still controversy about the nature of the transitions to charge-density wave (CDW) phases, i.e., whether they are described by a Peierls-type mechanism or ...
The macroscopic current density responsible for the mean magnetization M of a uniformly magnetized bounded sample is localized near its surface. In order to evaluate M one needs the current distribution in the whole sample: bulk and boundary. In recent yea ...
Nanocrystalline and ultrafine-grained materials show enhanced strain rate sensitivity (SRS) in comparison to their coarse grained counterparts. Majority of SRS measurements on nanocrystalline thin films reported in literature have focused on nanoindentatio ...
Low-dimensional electron systems, as realized in layered materials, often tend to spontaneously break the symmetry of the underlying nuclear lattice by forming so-called density waves(1); a state of matter that at present attracts enormous attention(2-6). ...
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)] ...
The local physical properties of polycrystalline semiconducting films drive their performances in a wide variety of optoelectronic devices but are still not completely elucidated. These properties are investigated and correlated on the same region of polyc ...
Dislocations and grain boundaries are intrinsic topological defects of large-scale polycrystalline samples of graphene. These structural irregularities have been shown to strongly affect electronic transport in this material. Here, we report a systematic i ...
We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to co ...
The low thermal conductivity of nano-crystalline materials is commonly explained via diffusive scattering of phonons by internal boundaries. In this study, we have quantitatively studied phononcrystalline boundaries scattering and its effect on the overall ...
Grain boundaries in epitaxial graphene on the SiC(000 (1) over bar) substrate are studied using scanning tunneling microscopy and spectroscopy. All investigated small-angle grain boundaries show pronounced out-of-plane buckling induced by the strain fields ...