-
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann trans...
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from... -
First-principles and experimental characterization of the electronic and opti...
Doped alkaline-earth chalcogenides are interesting photoluminescent materials for opto-electronic applications. It is crucial to have an extended knowledge about the undoped... -
Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio... -
Structure and energetics of dye-sensitized NiO interfaces in water from ab-in...
The energy level alignment across solvated molecule/semiconductor interfaces is a crucial property for the correct functioning of dye-sensitized photo-electrodes, where,... -
Temperature dependence of electronic eigenenergies in the adiabatic harmonic ...
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We... -
Hidden order and multipolar exchange striction in a correlated f-electron system
The nature of order in low-temperature phases of some materials is not directly seen by experiment. Such "hidden orders" (HO) may inspire decades of research to identify the... -
Ab initio modeling framework for Majorana transport in 2D materials: towards ...
We present an ab initio modeling framework to simulate Majorana transport in 2D semiconducting materials, paving the way for topological qubits based on 2D nanoribbons. By... -
On‐surface synthesis of cumulene‐containing polymers via two‐step dehalogenat...
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... -
Structural, electronic, elastic, power, and transport properties of β-Ga<sub>...
We investigate the structural, electronic, vibrational, power, and transport properties of the β allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic... -
Topological frustration induces unconventional magnetism in a nanographene
The chemical versatility of carbon imparts manifold properties to organic compounds, where magnetism remains one of the most desirable but elusive. Polycyclic aromatic... -
Influence of the triangular Mn-O breathing mode on magnetic ordering in multi...
We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state...