Assessing the atomic contribution to the Rashba spin-orbit splitting in surface alloys: Sb/Ag(111)

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The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to diffe ...

This paper presents a comprehensive study of hydrogenated amorphous silicon (a-Si)-based detectors, utilizing electrical characterization, Raman spectroscopy, photoemission, and inverse photoemission techniques. The unique properties of a-Si have sparked i ...

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Quantum spin liquids (QSLs) have become a key area of research in magnetism due to their remarkable properties, such as long-range entanglement, fractional excitations, and topologically protected phenomena. Recently, the search for QSLs has expanded into ...

The nature of the gap observed at the zone border in the spin excitation spectrum of CrI3 quasitwo-dimensional single crystals is still controversial. We perform first-principles calculations based on time-dependent density functional perturbation theory, ...

We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Combining superconducting resonators and quantum dots has triggered tremendous progress in quantum information, however, attempts at coupling a resonator to even charge parity spin qubits have resulted only in weak spin-photon coupling. Here, we integrate ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

Three-dimensional topological semimetals have emerged as strong candidates to probe new fundamental physical phenomena that could be exploited to develop next generation electronics. However, many aspects of their electronic properties remain unclear. Thi ...

Assessing the atomic contribution to the Rashba spin-orbit splitting in surface alloys: Sb/Ag(111)

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Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

Optical Spatial Dispersion Via Wannier Interpolation

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Murunskite - a new class of functional material

The energy landscape of magnetic materials

Mobility Gaps of Hydrogenated Amorphous Silicon Related to Hydrogen Concentration and Its Influence on Electrical Performance

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

Dynamics of K2Ni2(SO4)3 governed by proximity to a 3D spin liquid model

First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet

Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators

Orbital-Resolved DFT plus U for Molecules and Solids

Strong coupling between a microwave photon and a singlet-triplet qubit

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Strain Gradients and Magnetoresistance in Microstructured 3D Topological Semi-metals