Journal
PHYSICAL REVIEW B
Volume 89, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.184111
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Funding
- National Science Foundation [CMMI-0927891]
- New York Center for Computational Sciences at Stony Brook University/Brookhaven National Laboratory
- US Department of Energy [DE-AC02-98CH10886]
- State of New York
- US Department of Energy Computational Science Graduate Fellowship [DE-FG02-97ER25308]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1150795] Funding Source: National Science Foundation
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The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K point in BN, graphane, and MoS2, while not in silicene. The transition is first order in all cases except graphene. In BN and graphane the soft mode corresponds to a Kekule-like distortion similar to that of graphene, while MoS2 has a distinct distortion. The phase transitions for BN, graphane, and MoS2 are not associated with the opening of a band gap, which indicates that Fermi surface nesting is not the driving force. We perform an energy decomposition that demonstrates why the soft modes at the K point are unique and how strain drives the phonon instability.
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