From DFT to machine learning: recent approaches to materials science–a review

GR Schleder, ACM Padilha, CM Acosta… - Journal of Physics …, 2019 - iopscience.iop.org
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Intrinsic van der Waals magnetic materials from bulk to the 2D limit: new frontiers of spintronics

H Li, S Ruan, YJ Zeng - Advanced Materials, 2019 - Wiley Online Library
Abstract 2D van der Waals (vdW) magnets, which present intrinsic ferromagnetic/
antiferromagnetic ground states at finite temperatures down to atomic‐layer thicknesses …

The first-principles phase diagram of monolayer nanoconfined water

V Kapil, C Schran, A Zen, J Chen, CJ Pickard… - Nature, 2022 - nature.com
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

3D Cold‐Trap Environment Printing for Long‐Cycle Aqueous Zn‐Ion Batteries

H Lu, J Hu, Y Zhang, K Zhang, X Yan, H Li… - Advanced …, 2023 - Wiley Online Library
Abstract Zn powder (Zn‐P)‐based anodes are always regarded as ideal anode candidates
for zinc ion batteries owing to their low cost and ease of processing. However, the intrinsic …

Hubbard model physics in transition metal dichalcogenide moiré bands

F Wu, T Lovorn, E Tutuc, AH MacDonald - Physical review letters, 2018 - APS
Flexible long period moiré superlattices form in two-dimensional van der Waals crystals
containing layers that differ slightly in lattice constant or orientation. In this Letter we show …

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

N Mounet, M Gibertini, P Schwaller, D Campi… - Nature …, 2018 - nature.com
Abstract Two-dimensional (2D) materials have emerged as promising candidates for next-
generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials …

Dispersion-corrected mean-field electronic structure methods

S Grimme, A Hansen, JG Brandenburg… - Chemical …, 2016 - ACS Publications
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Graphene nanopattern as a universal epitaxy platform for single-crystal membrane production and defect reduction

H Kim, S Lee, J Shin, M Zhu, M Akl, K Lu… - Nature …, 2022 - nature.com
Heterogeneous integration of single-crystal materials offers great opportunities for advanced
device platforms and functional systems. Although substantial efforts have been made to co …

Review and comparison of layer transfer methods for two-dimensional materials for emerging applications

TF Schranghamer, M Sharma, R Singh… - Chemical Society …, 2021 - pubs.rsc.org
Two-dimensional (2D) materials offer immense potential for scientific breakthroughs and
technological innovations. While early demonstrations of 2D material-based electronics …

Versatile van der Waals density functional based on a meta-generalized gradient approximation

H Peng, ZH Yang, JP Perdew, J Sun - Physical Review X, 2016 - APS
A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly
supplementing the strongly constrained and appropriately normed (SCAN) meta …