Materials Cloud, a platform for open computational science
Materials Cloud is a platform designed to enable open and seamless sharing of resources
for computational science, driven by applications in materials modelling. It hosts (1) archival …
for computational science, driven by applications in materials modelling. It hosts (1) archival …
Precision and efficiency in solid-state pseudopotential calculations
Despite the enormous success and popularity of density-functional theory, systematic
verification and validation studies are still limited in number and scope. Here, we propose a …
verification and validation studies are still limited in number and scope. Here, we propose a …
[HTML][HTML] Wurtzite ScAlN, InAlN, and GaAlN crystals, a comparison of structural, elastic, dielectric, and piezoelectric properties
We present detailed investigations of the structural, elastic, dielectric, and piezoelectric
properties of scandium aluminum nitride (Sc x Al 1− x N) with the wurtzite crystal structure by …
properties of scandium aluminum nitride (Sc x Al 1− x N) with the wurtzite crystal structure by …
Spontaneous and Selective Potassium Transport through a Suspended Tailor-Cut Ti3C2Tx MXene Film
Biological ion pumps selectively transport target ions against the concentration gradient, a
process that is crucial to maintaining the out-of-equilibrium states of cells. Building an ion …
process that is crucial to maintaining the out-of-equilibrium states of cells. Building an ion …
First-principles calculation of electroacoustic properties of wurtzite (Al, Sc) N
DF Urban, O Ambacher, C Elsässer - Physical Review B, 2021 - APS
We study the electroacoustic properties of aluminum scandium nitride crystals Al 1− x Sc x N
with the metastable wurtzite structure by means of first-principles calculations based on …
with the metastable wurtzite structure by means of first-principles calculations based on …
Superconductivity and magnetism in the surface states of ABC-stacked multilayer graphene
ABC-stacked multilayer graphene (ABC-MLG) exhibits topological surface flat bands with a
divergent density of states, leading to many-body instabilities at charge neutrality. Here, we …
divergent density of states, leading to many-body instabilities at charge neutrality. Here, we …
Limitations of ab initio methods to predict the electronic-transport properties of two-dimensional semiconductors: the computational example of 2H-phase transition …
Over the last few years, ab initio methods have become an increasingly popular tool to
evaluate intrinsic carrier transport properties in 2D semiconductors. The lack of experimental …
evaluate intrinsic carrier transport properties in 2D semiconductors. The lack of experimental …
Unraveling the Effect of Dopants in Zirconia-Based Catalysts for CO2 Hydrogenation to Methanol
R Cheula, TAMQ Tran, M Andersen - ACS Catalysis, 2024 - ACS Publications
The doping of zirconia to enhance its activity and selectivity for the hydrogenation of CO2 to
methanol has been studied intensively in experiments, but a thorough theoretical …
methanol has been studied intensively in experiments, but a thorough theoretical …
Limited nitrogen isotopic fractionation during core-mantle differentiation in rocky protoplanets and planets
Abstract 15 N/14 N ratios of meteorites are a powerful tool for tracing the journey of life-
essential volatiles like nitrogen (N), carbon and water from nebular solids to the present-day …
essential volatiles like nitrogen (N), carbon and water from nebular solids to the present-day …
Layered tin chalcogenides SnS and SnSe: Lattice thermal conductivity benchmarks and thermoelectric figure of merit
J Rundle, S Leoni - The Journal of Physical Chemistry C, 2022 - ACS Publications
Tin sulfide (SnS) and tin selenide (SnSe) are attractive materials for thermoelectric
conversion applications. Favorable small band gap, high carrier mobility, large Seebeck …
conversion applications. Favorable small band gap, high carrier mobility, large Seebeck …