Related papers: Work Function Characterization of the Directionall…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…
Surface fluorination of TiO$_2$ (F-TiO$_2$) has complicate photocatalytic behavior in degradation of organic compounds. This work attempts to establish an elegant scenario based on the band model to understand this behavior. Density…
Twin-wire laser directed energy deposition (TW-LDED) provides a promising route for alloying and fabrication of compositionally graded structures. However, inherent multiparameter coupling in twin-wire systems critically exacerbates both…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
The use of UV light sources is highly relevant in many fields of science, being directly related to all those detection and diagnosis procedures which are based on fluorescence spectroscopy. Depending on the specific application, UV…
We calculate the thermal Euclidean correlators and the spectral functions of the energy-momentum tensor for pure gauge theories, including at non-zero spatial momentum, at leading order in perturbation theory. Our goal is to improve the…
We extend to initial ground states with zero spin density m = 0 the expressions provided by the pseudofermion dynamical theory (PDT) for the finite-energy one- and two-electron spectral-weight distributions of a one-dimensional (1D)…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
The floating potential of a probe, emitting a sufficiently high electron current, yields a fairly accurate approximation of the plasma potential. This is an advantage in comparison to the conventional Langmuir probe where, after…
We investigate solutions of the 2d incompressible Euler equations, linearized around steady states which are radially decreasing vortices. Our main goal is to understand the smoothness of what we call the spectral density function…
A plane-wave density functional theory is used to predict the work functions of Au/Mg decorated Au(100), Mg(001), and stochiometric AuMg alloy surfaces. We find, that irrespective of the details, all Au/Mg systems containing Mg on the…
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMAD2 metrics for a great number of functionals show a clear…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
We present an updated determination of the hadronic vacuum polarization contribution to the running of the electromagnetic coupling $\Delta\alpha_{\mathrm{had}}^{(5)}(-Q^2)$, and of the electroweak mixing angle in the space-like momentum…
Strongly correlated Kondo insulator SmB6 is known for its peculiar low temperature residual conduction, which has recently been demonstrated to arise from a robust metallic surface state, as predicted by the theory of topological Kondo…
The nonlocal van der Waals (NL-vdW) functionals [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] are being applied more and more frequently in solid-state physics, since they have shown to be much more reliable than the traditional…
We experimentally demonstrate that a thin (~150 nm) film of vanadium dioxide (VO2) deposited on sapphire has an anomalous thermal emittance profile when heated, which arises due to the optical interaction between the film and the substrate…
Vanadium dioxide with metal-to-insulator transition (MIT) that is triggered by heat, current or light is a promising material for modern active THz/mid-IR metasurfaces and all-optical big data processing systems. Multilayer VO2-based active…
Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…