Symmetry-based computational search for novel binary and ternary 2D materials

Symmetry-based computational search for novel binary and ternary 2D materials

We present a symmetry-based systematic approach to explore the structural and compositional richness of two-dimensional materials. We use a 'combinatorial engine' that constructs candidate compounds by occupying all possible Wyckoff positions for a certain space group with combinations of...

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Bibliographic Details
Main Authors: Marques, M.A.L (Author), Romero, A.H (Author), Schmidt, J. (Author), Wang, H.-C (Author), Wirtz, L. (Author)
Format: Article
Language:English
Published: Institute of Physics 2023
Subjects:
2d material
2d material database
2D materials
2D materials database
Chemical elements
Computation theory
density functional theory
Density functional theory
Density-functional-theory
High-throughput
high-throughput search
High-throughput search
machine learning
Machine learning
Machine-learning
Materials database
Space Groups
Two-dimensional materials
Wyckoff positions
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