1,217 datasets found

Superelasticity, being a reversible nonlinear strain response to stress stimuli beyond the linear elastic regime, is always associated with phase transformations in its host...

Antiferromagnetic Heisenberg chains exhibit two distinct types of excitation spectra: gapped for integer-spin chains and gapless for half-integer-spin chains. However, in...

To investigate charged defects in gapped materials by first-principles calculations, they must be charged by either adding/removing electrons or compensating donors/acceptors....

The combination of the high wear resistance and mechanical strength of W with the high thermal conductivity of Cu makes the Cu/W system an attractive candidate material for heat...

It is well known that interfaces in nanomaterials can act as ultra-fast short-circuit diffusion paths, as originating from local structural, chemical and/or electronic...

Thermal annealing experiments evidence opposite effect on the degradation kinetics of Cu/W nano-multilayers from compressive to tensile in-plane strain. Besides higher...

The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique....

Polyelectrolyte complexes (PECs), formed via the self-assembly of oppositely charged polysaccharides, are highly valued for their biocompatibility, biodegradability, and...

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT)....

Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide,...

Metal halide perovskites (MHPs) demonstrate an exceptional combination of properties. Rapid progress has extended their application beyond solar cells, light-emitting diodes,...

Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to...

Sodium (Na) metal batteries are considered promising solutions for next-generation electrochemical energy storage because of their low costs and high energy densities. However,...

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should...

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayered coatings with their...

Through quasiparticle self-consistent GW, we investigate the electronic structure of the antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and...

Polymers are versatile materials with a wide range of applications. The improvement of polymer properties rises the importance on the way that the repeating units are connected...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free (“green”) hydrogen....

A semi-automated protocol largely based on AiiDA has been developed and exploited to explore the yet-unsolved crystal structure of the recently-discovered AsTe₃ material with...

The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and...