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Two-Dimensional Materials from Data Filtering and Ab Initio Calculations

Abstract : Progress in materials science depends on the ability to discover new materials and to obtain and understand their properties. This has recently become particularly apparent for compounds with reduced dimensionality, which often display unexpected physical and chemical properties, making them very attractive for applications in electronics, graphene being so far the most noteworthy example. Here, we report some previously unknown two-dimensional materials and their electronic structure by data mining among crystal structures listed in the International Crystallographic Structural Database, combined with density-functional-theory calculations. As a result, we propose to explore the synthesis of a large group of two-dimensional materials, with properties suggestive of applications in nanoscale devices, and anticipate further studies of electronic and magnetic phenomena in low-dimensional systems.
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https://hal.univ-lorraine.fr/hal-01520998
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Sébastien Lebègue, T. Bjorkman, M. Klintenberg, R. M. Nieminen, O. Eriksson. Two-Dimensional Materials from Data Filtering and Ab Initio Calculations. Physical Review X, American Physical Society, 2013, 3 (3), ⟨10.1103/PhysRevX.3.031002⟩. ⟨hal-01520998⟩

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