期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Double perovskite oxides, with generalized formula A(2)BB'O-6, attract wide interest due to their multiferroic and charge transfer properties. They of......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This w......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
The hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical si......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
The electronic structure, in particular the band edge position, of photocatalyst in presence of water is critical for photocatalytic water splitting. ......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
With scientific research in materials science becoming more data intensive and collaborative after the announcement of the Materials Genome Initiative......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
As a unique class of molecular electronic materials, organic donor-acceptor complexes now exhibit tantalizing prospect for heat-electricity interconve......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Two-dimensional (2D) magnetic materials are essential for the development of the next-generation spintronic technologies. Recently, layered van der Wa......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Addressing microstructure-property relations of polymer nanocomposites is vital for designing advanced dielectrics for electrostatic energy storage. H......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Here, we report a density functional theory (DFT)-based high-throughput screening method to successfully identify a type of alloy nanoclusters as the ......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
A three-dimensional phase-field model is developed to simulate grain evolutions during powder-bed-fusion (PBF) additive manufacturing, while the physi......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Using a modified Landau-Devonshire type thermodynamic potential, we show that dielectric tunability eta of a tetragonal ferroelectric film can be anal......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Ferroelectric materials are characterized by the spontaneous polarization switchable by the applied fields, which can act as a "gate" to control vario......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Twin boundary (TB) engineering has been widely applied to enhance the strength and plasticity of metals and alloys, but is rarely adopted in thermoele......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
Multistate density functional theory (MSDFT) employing a minimum active space (MAS) is presented to determine charge transfer (CT) and local excited s......
期刊： NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1)
The single parabolic band (SPB) model has been widely used to preliminarily elucidate inherent transport behaviors of thermoelectric (TE) materials, s......
