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6 papers
High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
Daniele Torelli, Hadeel Moustafa, Karsten W. Jacobsen +1
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallogr…
First Principles Heisenberg Models of 2D magnetic materials: The Importance of Quantum Corrections to the Exchange Coupling
Daniele Torelli, Thomas Olsen
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calc…
High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations
Daniele Torelli, Kristian S. Thygesen, Thomas Olsen
The recent observation of ferromagnetic order in two-dimensional (2D) materials has initiated a booming interest in the subject of 2D magnetism. In contrast to bulk materials, 2D m…
Discovering new two-dimensional topological insulators from computational screening
Thomas Olsen, Erik Andersen, Takuya Okugawa +3
We have performed a computational screening of topological two-dimensional (2D) materials from the Computational 2D Materials Database (C2DB) employing density functional theory. A…
Calculating critical temperatures for ferromagnetic order in two-dimensional materials
Daniele Torelli, Thomas Olsen
Magnetic order in two-dimensional (2D) materials is intimately coupled to magnetic anisotropy (MA) since the Mermin-Wagner theorem implies that rotational symmetry cannot be sponta…
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
Sten Haastrup, Mikkel Strange, Mohnish Pandey +12
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around…