71 datasets found

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and...

In this record we provide data to support our recent findings on the synthesis of porphyrin-capped graphene nanoribbons. On-surface synthesis has emerged as a powerful tool for...

This work presents extensive first-principles (Car-Parrinello) molecular dynamics simulations of the solid-state electrolyte Li10GeP2O12 (LGPO) in a tetragonal phase -not...

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO₃ and homovalent Ni-substituted LaFeO₃ (LaFe₀.₇₅Ni₀.₂₅O₃), using first-principles...

The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as...

Due to their high accuracy, Double-Hybrid Density functionals emerged to important methods for molecular electronic-structure calculations. The high computational costs of...

In the present record we provide the theoretical calculations used in the article: G. Gatti et al., Radial Spin Texture of the Weyl Fermions in Chiral Tellurium, Phys. Rev....

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Fractionalization is a phenomenon in which strong interactions in a quantum system drive the emergence of excitations with quantum numbers that are absent in the building...

In this record we provide data to support our recent findings for the fabrication of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon–Heptagon Pairs. Multiple...

The record contains data that support our recent findings in the fabrication of cumulene containing polymers. Cumulene compounds are notoriously difficult to prepare and study...

Electron–electron interactions play an important role in graphene and related systems and can induce exotic quantum states, especially in a stacked bilayer with a small twist...

Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this...

To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series...

The success of all-graphene electronics is severely hindered by the challenging realization and subsequent integration of semiconducting channels and metallic contacts. Here, we...

In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface...