Related papers: Ab initio screening of metallic MAX ceramics for a…
Transition metal dichalcogenides have shown great promise in the field of gas sensing due to their high catalytic activity and unique electronic properties. They can effectively interact with various gas molecules, making them suitable…
Silicon-based MAX phases are a promising class of layered ceramics with superior thermal and chemical stability. However, their synthesis remains challenging due to inherent thermodynamic instability at high temperatures. Herein, we develop…
Thermal conductivity is a fundamental material property that plays an essential role in technology, but its accurate evaluation presents a challenge for theory. In this work, we demonstrate the application of $E(3)$-equivariant neutral…
A new series of MAX family designated as 321 phases are recently reported with Nb3As2C, V3As2C, Nb3P2C and Ta3P2C. Most of the physical properties of these new MAX phase compounds are unexplored and the present study aims to investigate…
The one-dimensional confinement of quasiparticles in individual carbon nanotubes (CNTs) leads to extremely anisotropic electronic and optical properties. In a macroscopic ensemble of randomly oriented CNTs, this anisotropy disappears…
In the present study, we have discussed the up-turn behavior in the resistivity pattern of the topological nodal line semimetal InBi. We argued that such nature could be generalized with a mathematical model, that can be applied to any…
We revisit the theory of ion transport in parallel-plate channels and also discuss how the wettability of a solid and the mobility of adsorbed surface charges impact the transport of ions. It is shown that depending on the ratio of the…
The search for materials with novel and unusual electronic properties is at the heart of condensed matter physics as well as the basis to develop conceptual new technologies. In this context, the correlated honeycomb transition metal oxides…
The mechanical response of third-generation advanced high-strength steels is governed by phase transformations at the nanoscale, yet the coupled evolution of chemistry and crystallography remains poorly resolved. Here we apply a correlative…
In the quest to increase battery performance, nanostructuring battery electrodes gives access to architectures with electrical conductivity and solid-state diffusion regimes not accessible with traditional electrodes based on aggregated…
In this work we use density functional theory (DFT) calculations to benchmark empirical potentials for the interaction between nickel and sp$^2$ bonded carbon nanoparticles. These potentials are then used in order to investigate how Ni…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
We discuss the conductance of a molecular bridge between mesoscopic electrodes supporting low-dimensional transport and bearing an internal structure. As an example for such nanoelectrodes we assume semi-infinite (carbon) nanotubes. In the…
The role of graded interfaces between materials in a cylindrical free-standing quantum wire with longitudinal heterostructures is theoretically investigated, by solving the Schr\"odinger equation within the effective mass approximation.…
The strong non-linear increase in Cu interconnect line resistance with a decrease in linewidth presents a significant obstacle to their continued downscaling. In this letter we use first principles density functional theory based electronic…
Carrier injection into carbon nanotubes and graphene nanoribbons, contacted by a metal coating over an arbitrary length, is studied by various means: Minimal models allow for exact analytic solutions which can be transferred to the original…
Stabilizing superconductivity at high temperatures and elucidating its mechanism have long been major challenges of materials research in condensed matter physics. Meanwhile, recent progress in nanostructuring offers unprecedented…
In unconventional superconductors such as cuprates and iron pnictides and chalcogenides, phase stiffness - a measure of the energy cost associated with superconducting phase variations - is on the same order of magnitude as the strength of…
Size effects on vibrational modes in complex crystals remain largely unexplored, despite their importance in a variety of electronic and energy conversion technologies. Enabled by advances in a four-probe thermal transport measurement…
The composite material, consisting of metallic particles Ag5Pb2O6 diluted in insulating CuO matrix, has been investigated in a narrow concentration range separating ballistic tunnel transport from hopping conductivity. The formation of…