相关论文: Compound-tunable embedding potential method and it…
The electronic structure and selected zone-center phonons in Yb graphite intercalation compound (YbC6) are investigated {theoretically} using density functional calculations and LDA+U approximation for Coulomb correlations in the f shell,…
Charge injection mechanism from contact electrodes into two-dimensional (2D) dichalcogenides is an essential topic for exploiting electronics based on 2D channels, but remains not well understood. Here, low-work-function metal ytterbium…
By merging bottom-up and top-down strategies we tailor graphene's electronic properties within nanometer accuracy, which opens up the possibility to design optical and plasmonic circuitries at will. In a first step, graphene electronic…
Thermodynamic perturbation theory for central-force (TPT-CF) type of associating potential is used to study the phase behavior of symmetric binary mixture of associating particles with spherically symmetric interaction. The model is…
K$_2$YF$_5$ crystals doped with lanthanide ions have a variety of possible optical applications. Owing to the low symmetry of the system, the crystal structure cannot be unambiguously determined by x-ray diffraction. However,…
High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…
We provide a prescription to construct a microscopic model for heavy lanthanide systems such as Yb and Tm compounds by exploiting a $j$-$j$ coupling scheme. Here we consider a situation with a large spin-orbit coupling, in which $j$=5/2…
Beam combination with high efficiency is desirable to overcome the power limit of single electromagnetic sources, enabling long-distance optical communication and high-power laser. The efficiency of coherent beam combination is severely…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
We report an experimental study of the elastic properties of a two-dimensional (2D) colloidal crystal subjected to light-induced substrate potentials. In agreement with recent theoretical predictions [H.H. von Gruenberg and J. Baumgartl,…
Solid-oxide fuel cells produce electric current from energy released by a spontaneous electrochemical reaction. The efficiency of these devices depends crucially on the microstructure of their electrodes and, in particular, on the…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Separation is a crucial step in the analysis of living microparticles. In particular, the selective microseparation of phytoplankton by size and shape remains an open problem, even though these criteria are essential for their gender and/or…
YbPtBi is one of the heavy-fermion systems with largest Sommerfeld coefficient $\gamma$ and is thus classified as a `super'-heavy fermion material. In this work, we resolve the long-debated question about the hierarchy of relevant energy…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…
Bottom-up design of high-entropy ceramics is a promising approach for realizing materials with unique combination of high hardness and fracture-resistance at elevated temperature. This work offers a simple yet fundamental design criterion -…
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu).…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…
High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper their development. In this work, a large family of…
In order to study ultracold charge-transfer processes in hybrid atom-ion traps, we have mapped out the potential energy curves and molecular parameters for several low lying states of the Rb, Yb$^+$ system. We employ both a multi-reference…