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Parity and time invariance violating (${\cal P},{\cal T}$-odd) nuclear forces produce ${\cal P},{\cal T}$-odd nuclear moments, for example, the nuclear Schiff moment. In turn, this moment can induce electric dipole moments (EDMs) in atoms.…
Two-dimensional transition metal dichalcogenides are among the most promising materials for water-splitting catalysts. While a variety of methods have been applied to promote the hydrogen evolution reaction on the transition metal…
Using a model comprising a 2-level bridge connecting free electron reservoirs we show that coupling of a molecular bridge to electron-hole excitations in the leads can markedly effect the source-drain current through a molecular junction.In…
The proposal of using the field-effect for doping organic crystals has raised enormous interest. To assess the feasibility of such an approach, we investigate the effect of a strong electric field on the electronic structure of C60…
Traditionally, it has been assumed that the stopping of a swift ion travelling through matter can be understood in terms of two essentially independent components, i.e. electronic vs. nuclear. Performing extensive Ehrenfest MD simulations…
The effect of intermolecular interactions on intensity redistribution between individual electronic transitions in different polymorphs of fluorene and dibenzofuran was studied by transmittance electronic spectroscopy in the energy range…
The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling…
Directional photocurrents in two-dimensional materials arise from broken crystal symmetry, offering pathways to high-speed, bias-free photodetection beyond conventional devices. Tungsten ditelluride (WTe$_2$), a type-II Weyl semimetal,…
By employing singles, doubles, and triples excitations within the relativistic coupled-cluster framework, we perform comprehensive calculations of a wide range of atomic properties for the Th$^{3+}$ ion. These properties are essential for…
While engineered quantum systems are a general route to the manipulation of multipartite quantum states, access in a physical system to a continuous quantum phase transition under sufficient control offers the possibility of an intrinsic…
The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppositely charged electron and hole must overcome an…
Recent experiments performed on cuprates and alkali-doped fullerides have demonstated that key signatures of superconductivity can be induced above the equilibrium critical temperature by optical modulation. These observations in disparate…
Kinetic of a reversible structural transition between insulating (2H) and metallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural…
Application of a significantly large bias voltage to small Bi2Sr2CaCu2O8+x mesa structures leads to persistent doping of the mesas. Here we employ this effect for analysis of the doping dependence of the electronic spectra of Bi-2212 single…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. In homonuclear molecular ions the electric dipole $E1$ transitions are…
$RE$NiO$_3$ is a negative charge transfer energy system and exhibits a temperature-driven metal-insulator transition (MIT), which is also accompanied by a bond disproportionation (BD) transition. In order to explore how hole doping affects…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
<001> oriented 0.7Pb(Mg1/3Nb2/3)O3-0.3PbTiO3 single crystals were poled under different electric fields, i.e. Epoling=4 kV/cm and Epoling=13 kV/cm. In addition to the temperature-dependent dielectric constant measurement, X-ray diffraction…