Chemical substitution, which can be iso- or heterovalent, is the primary strategy to tailor material properties. There are various ways how a material can re...
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crys...
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in mac...
The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phon...
It has recently been demonstrated that MoS2 with irregular interlayer rotations can achieve an extreme anisotropy in the lattice thermal conductivity (LTC), ...
The development of small-angle scattering tensor tomography has enabled the study of anisotropic nanostructures in a volume-resolved manner. It is of great v...
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-to...
Interface stability is a key factor for stable operation of electronic and electrochemical devices. This contribution introduces an approach for the operando...
An apparent quirk of mathematics draws on asymmetry and resolves the issue of how to determine the equilibrium shape of crystals of two-dimensional materials...
Moiré superlattices serve as a playground for emerging phenomena, such as localization of band states, superconductivity, and localization of excitons. These...
While direct hot-carrier transfer can increase photo-catalytic activity, it is difficult to discern experimentally and competes with several other mechanisms...
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been tho...
We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys...
This study presents a systematic assessment of the behavior of self-trapped electrons in PbTiO3, which is a prototypical ferroelectric material with a wide r...
Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multi-scale modeling approach is employed to determine optimal cond...
Ultrastrong coupling (USC) is a distinct regime of light-matter interaction in which the coupling strength is comparable to the resonance energy of the cavit...
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notab...
While alloying is a powerful handle for materials engineering, it is an ongoing challenge to navigate the large and complex parameter space of these material...
Some molecular photoisomers can be isomerized to a metastable high-energy state by exposure to light. These molecules can then be thermally or catalytically ...
Recently there has been an increased interest in quaternary clathrate systems as promising thermoelectric materials. Owing to their increased complexity, the...
High-order force constant expansions can provide accurate representations of the potential energy surface relevant to vibrational motion. They can be efficie...
The densification of integrated circuits requires thermal management strategies and high thermal conductivity materials. Recent innovations include the devel...
Van der Waals heterostructures consisting of vertically stacked transition metal dichalcogenides (TMDs) exhibit a rich landscape of bright and dark intra- an...
It has been recently demonstrated that the pseudo-ternary Ba8AlxGayGe46-x-y clathrate undergoes an order-disorder transition with increasing temperature that...
Strong glass formers with a low fragility are highly sought-after because of the technological importance of vitrification. In the case of organic molecules ...
The safe widespread application of hydrogen-based fuels requires sensors that are long-term stable, inexpensive, hydrogen specific and have a short response ...
Inorganic clathrates have been extensively investigated owing to their unique and intriguing atomic structure as well as their potential as thermoelectric ma...
Due to their ability to reversibly absorb/desorb hydrogen without hysteresis, Pd–Au nanoalloys have been proposed as materials for hydrogen sensing. For sens...
Color centers in h-BN are among the brightest emission centers known yet the origins of these emission centers are not well understood. Here, using first-pri...
Using a multiscale computational scheme, we study the trends in distribution and composition of the surface functional groups −O, −OH, and −F on two-dimensio...
Silicon carbide with optically and magnetically active point defects offers unique opportunities for quantum technology applications. Since interaction with ...
Transition metal carbide is a class of materials characterized by high hardness, high melting points, and low chemical reactivity. It is widely used in indus...
Loewenstein’ s rule states that Al–O–Al motifs are energetically unstable and is fundamental to the understanding and design of zeolites. Here, using a combi...
Trends in atomic properties are well-established tools for guiding the analysis and discovery of materials. Here, we show how compression can reveal a long s...
Luminescence quenching via non-radiative recombination channels limits the efficiency of optical materials such as phosphors and scintillators and therefore ...
Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly a...
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. I...
We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion o...
We present quantum mechanical estimates for non-bonded, van der Waals-like, radii of 93 atoms in a pressure range from 0 to 300 gigapascal. Trends in radii a...
Stacking monolayers of transition metal dichalcogenides into a heterostructure with a finite twist-angle gives rise to artificial moiré superlattices with a ...
Metal nanoparticles are attractive for plasmon-enhanced generation of hot carriers, which may be harnessed in photochemical reactions. In this work, we analy...
Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametri...
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes....
Accurate complex dielectric functions are critical to accelerate the development of rationally designed metal alloy systems for nanophotonic applications, an...
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of a...
Silicon carbide is a very promising platform for quantum applications because of the extraordinary spin and optical properties of point defects in this techn...
Controlled deposition of colloidal nanoparticles using self-assembly is a promising technique for, for example, manufacturing of miniaturized electronics, an...
WulffPack is a Python package that carries out the Wulff construction and its generalizations using an efficient algorithm based on calculation of the convex...
Perylene is a promising annihilator candidate for triplet-triplet annihilation photon upconversion, which has been successfully used in solar cells and in ph...
Mg2Si1–xSnx alloys with nominal values of x [0.03:0.18] were synthesized at 780°C by solid-state reaction from Mg2Si and Mg2Sn and subsequently annealed at e...
Motivated by environmental reasons, In2S3 is a promising candidate for a Cd-free buffer layer in Cu(In,Ga)(S,Se)2 (CIGSSe)-based thin film solar cells. For a...
Inorganic clathrates such as Ba8GaxGe46−x and Ba8AlxSi46−x commonly exhibit very low thermal conductivities. A quantitative computational description of this...
A critical challenge in the field of phosphor converted white light emitting diodes (pc-WLEDs) pertains to understanding and controlling the variation of emi...
Using a first-principles approach, we analyze the impact of DX centers formed by S, Se, and Te dopant atoms on the thermal conductivity of GaAs. Our results ...
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enab...
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess expe...
Strong light-matter interactions in both the single-emitter and collective strong coupling regimes attract significant attention due to emerging quantum and ...
Molecular photoswitches based on the norbornadiene−quadricyclane (NBD-QC) couple can be used to store solar energy and to release the stored energy as heat o...
Generation of metallic intermediate bands (IBs) in a semiconductor material is a key challenge for increasing the efficiency of solar cells. The formation of...
Plasmonic metal nanoparticles can concentrate optical energy and enhance chemical reactions on their surfaces. Plasmons can interact with adsorbate orbitals ...
The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic ...
Plasmon-induced hot-carrier transfer from a metal nanostructure to an acceptor is known to occur via two key mechanisms: (i) indirect transfer, where the hot...
Exciton binding energies of hundreds of meV and strong light absorption in the optical frequency range make transition metal dichalcogenides (TMDs) promising...
Liquid chromophores constitute a rare but intriguing class of molecules that are in high demand for the design of luminescent inks, liquid semiconductors, an...
Photoisomerization of norbornadiene (N) to its metastable isomer quadricyclane (Q) has attracted interest as a strategy for harvesting and storing solar ener...
Bimetallic nanoparticles are highly relevant for applications in, e.g., catalysis, sensing, and energy harvesting. Their properties are determined by their s...
Designing alloys with an accurate temperature‐independent electrical response over a wide temperature range, specifically a low temperature coefficient of re...
Monolayer transition metal dichalcogenides (TMDs) are known to be highly sensitive to externally applied tensile or compressive strain. In particular, strain...
While it is well established that elevated temperatures can induce surface roughening of metal surfaces, the effect of a high electric field on the atomic st...
Norbornadiene-quadricyclane (NBD-QC) photo-switches are candidates for applications in solar thermal energy storage. Functionally they rely on an intramolecu...
Molecular photoswitches can be used for solar thermal energy storage by photoisomerization into high-energy, meta-stable isomers; we present a molecular desi...
Large spin–orbit coupling in combination with circular dichroism allows access to spin-polarized and valley-polarized states in a controlled way in transitio...
The oxide garnet Y3Al5O12 (YAG), when a few percent of the activator ions Ce3+ substitutes for Y3+, is a luminescent material widely used in phosphor-convert...
A remarkable property of atomically thin transition metal dichalcogenides (TMDs) is the possibility to selectively address single valleys by circularly polar...
Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related...
Due to high global energy demands, there is a great need for development of technologies for exploiting and storing solar energy. Closed cycle systems for st...
High-temperature, high-dose, neutron irradiation of W results in the formation of Re-rich clusters at concentrations one order of magnitude lower than the th...
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of mole...
Intermetallic clathrates exhibit great variability with respect to elemental composition and distribution. While this provides a lot of flexibility for tunin...
In the pursuit of complete control over morphology in nanoparticle synthesis, knowledge of the thermodynamic equilibrium shapes is a key ingredient. While ap...
We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange–correlation functionals. libvdwxc provides a...
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective mode...
Triplet-triplet annihilation photon upconversion (TTA-UC) can, through a number of energy transfer processes, efficiently combine two low frequency photons i...
We assess the performance of nonempirical, truly nonlocal, and semilocal functionals with regard to structural and thermal properties of 3d, 4d, and 5d nonma...
Materials for scintillator radiation detectors need to fulfill a diverse set of requirements such as radiation hardness and highly specific response to incom...
The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Bo...
Many thermoelectric materials are multicomponent systems that exhibit chemical ordering, which can affect both thermodynamic and transport properties. Here, ...
Acceptor-doped perovskite oxides like BaZrO3 are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier...
Molecular solar-thermal energy storage systems are based on molecular switches that reversibly convert solar energy into chemical energy. Herein, we report t...
The excellent light yield proportionality of europium-doped strontium iodide (SrI2:Eu) has resulted in state-of-the-art γ-ray detectors with remarkably high-...
Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in f...
Molecular photoswitches capable of storing solar energy are interesting candidates for future renewable energy applications. Here, using quantum mechanical c...
Alkanethiolate monolayers on gold are important both for applications in nanoscience as well as fundamental studies of adsorption and self-assembly at metal ...
Molecular photoswitches that are capable of storing solar energy, so-called molecular solar thermal storage systems, are interesting candidates for future re...
Thermoelectric (TE) generators that efficiently recycle a large portion of waste heat will be an important complementary energy technology in the future. Whi...
The conducting state of a quasi-two-dimensional electron gas (q2DEG), formed at the heterointerface between the two wide-bandgap insulators LaAlO3 (LAO) and ...
The solubility of pristine fullerenes can be enhanced by mixing C60 and C70 due to the associated increase in configurational entropy. This “entropic dissolu...
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within...
Films of layered substances like WSe2 can exhibit a reduction in the out-of-plane thermal conductivity of more than 1 order of magnitude compared to that of ...
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacan...
Codoping of Ce-doped LaBr3 with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we p...
A systematic investigation of dopants in tetragonal lead titanate is presented by screening elements from the third period including K, Ca and all 3d transit...
The thermodynamic properties of intrinsic and extrinsic (Ti, V, Zr, Nb, Hf, Ta, Re) defects in tungsten have been investigated using density functional theor...
A library of gemini surfactants is employed to study surfactant directed anisotropic growth of gold nanoparticles. The surfactants are modified with respect ...
We investigate the formation of self-trapped holes (STH) in three prototypical perovskites (SrTiO3, BaTiO3, PbTiO3) using a combination of density functional...
It was recently shown that the energy resolution of Ce-doped LaBr3 scintillator radiation detectors can be crucially improved by co-doping with Sr, Ca, or Ba...
Nonlinear screening of electric depolarization fields, generated by a stripe domain structure in a ferroelectric grain of a polycrystalline material, is stud...
We present Non-Equilibrium Molecular Dynamics (NEMD) simulations of shock wave compression along the [001] direction in monocrystalline Tantalum, including p...
The energy band alignment at interfaces between different materials is a key factor, which determines the function of electronic devices. While the energy ba...
We investigate the basic quantum-mechanical processes behind the nonproportional response of scintillators to incident radiation responsible for reduced reso...
Using photoelectron spectroscopy, the interface formation of anatase and rutile TiO2 with RuO2 and tin-doped indium oxide (ITO) is studied. It is consistentl...
Despite a number of previous nonequilibrium molecular dynamics (MD) studies into plasticity in face-centered-cubic metals, and phase transitions in body-cent...
Precipitate hardening is commonly used in materials science to control strength by acting on the number density, size distribution, and shape of solute preci...
Nanoprecipitates form during nucleation of multiphase equilibria in phase segregating multicomponent systems. In spite of their ubiquity, their size-dependen...
The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the ...
We present a first-principles study based on density functional theory of thermodynamic and electronic properties of the most important intrinsic defects in ...
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equil...
We present an extension of the semi-grand-canonical (SGC) ensemble that we refer to as the variance-constrained semi-grand-canonical (VC-SGC) ensemble. It al...
Rare-earth-based scintillators in general and lanthanum bromide (LaBr3) in particular represent a challenging class of materials due to pronounced spin-orbit...
Density-functional theory calculations based on conventional as well as hybrid exchange-correlation functionals have been carried out to study the properties...
Electric depolarization fields generated by a stripe domain structure in ferroelectrics are considered within a semiconductor model. Field screening due to e...
A batteryless chemical sensor is developed by Xianying Wang, Yinmin Wang, and co-workers on p. 117. The nanosensor relies on dynamic interactions of molecule...
We present density-functional theory calculations of the optical absorption spectra of silica glass for temperatures up to 2400 K. The calculated spectra exh...
Ion-implantation is a useful technique to study irradiation damage in nuclear materials. To study He effects in nuclear fusion conditions, He is co-implanted...
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms abov...
First-principles calculations are used to study the thermodynamic and electronic properties of a large set of intrinsic and extrinsic defects in AlSb. The re...
We show that the generation of stacking faults in perfect face-centered-cubic fcc crystals, uniaxially compressed along 001 , is due to transverse-acoustic p...
We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum anti...
A first-principles framework for calculating the rates of charge carrier scattering by defects in semiconductors is presented. First a quantitative formalism...
Using atomistic simulations of Fe-Cr alloys and computational thermodynamics techniques, we study the influence of short range order (SRO) on the location of...
Analytical bond-order potentials for beryllium, beryllium carbide and beryllium hydride are presented. The reactive nature of the formalism makes the potenti...
Intrinsic point defects in indium oxide, including vacancies, interstitials as well as antisites, are studied by means of first-principles calculations withi...
The concentration-dependent embedded atom method (CD-EAM) is a powerful model for atomistic simulation of concentrated alloys with arbitrarily complex mixing...
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that, when superposed onto the potentials for...
Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand-canonical ensembl...
Shock compression of mono- and nanocrystalline (nc) nickel is simulated over a range of pressures (10-80 GPa) and compared with experimental results. Contrib...
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite BaTiO3 based on data obtained from...
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defe...
The defect structure of hard copper-modified polycrystalline PbTiO3 ferroelectrics is investigated by means of electron paramagnetic resonance and hyperfine ...
The heat of formation of Fe-Cr alloys undergoes an anomalous change of sign at small Cr concentrations. This observation raises the question as to whether th...
The thermodynamic and kinetic properties of mono- and di-vacancy defects in cubic (para-electric) barium titanate BaTiO3 are studied by means of density-func...
The size dependence of the order-disorder transition in FePt nanoparticles with an L10 structure is investigated by means of Monte Carlo simulations based on...
The interaction between energetic hydrogen and tungsten carbide (WC) is of interest both due to the use of hydrogen-containing plasmas in thin-film manufactu...
The development of high resolution, room temperature semiconductor radiation detectors requires the introduction of materials with increased carrier mobility...
The nature of the band gap of indium oxide is still a matter of debate. Based on optical measurements the presence of an indirect band gap has been suggested...
Thermodynamic, structural, and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead ti...
A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The angul...
We have performed density-functional theory calculations in conjunction with the climbing image nudged elastic band method in order to study the self-diffusi...
Density-functional theory (DFT) calculations of intrinsic point defect properties in zinc oxide were performed in order to remedy the influence of finite siz...
The self-diffusion coefficient of zinc in ZnO is derived as a function of the chemical potential and Fermi level from first-principles calculations. Density ...
An interatomic potential for zinc oxide and its elemental constituents is derived based on an analytical bond-order formalism. The model potential provides a...
Gas phase condensation of silicon and silicon carbide nanoparticles is studied by molecular-dynamics simulations. By using a recently developed bond-order po...
A comparative study on the structure and stability of oxygen defects in ZnO is presented. By means of first-principles calculations based on local density fu...
Nonequilibrium molecular-dynamics (MD) simulations show that shock-induced void collapse in copper occurs by emission of shear loops. These loops carry away ...
We have investigated the microstructural changes in ductile porous metals during high pressure-high strain rate loading employing atomistic simulations and e...
A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W-C-H. The model combines Brenner’s hydrocarbon...
We present an analytical bond-order potential for silicon, carbon and silicon carbide that has been optimized by a systematic fitting scheme. The functional ...
Condensation of silicon nanoclusters from the vapor phase is investigated by means of atomic scale molecular dynamics simulations and discussed with respect ...
Planar shock waves in single-crystal copper were simulated using nonequilibrium molecular dynamics with a realistic embedded atom potential. The simulation r...
An analytical bond-order potential for GaN is presented that describes a wide range of structural properties of GaN as well as bonding and structure of the p...
