Now showing items 1-3 of 3
Portlandite crystal: Bulk, bilayer, and monolayer structures
(American Physical Society, 2015-06-12)
Ca(OH)2 crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, ...
Hexagonal AlN: Dimensional-crossover-driven band-gap transition
(American Physical Society, 2015-02-27)
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas, Appl. Phys. Lett. 103, 251605 (2013)APPLAB0003-695110.1063/1.4851239], we investigate structural, electronic, and ...
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes
(Royal Society of Chemistry, 2015-12)
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of ...