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Density functional theory calculation of edge stresses in monolayer MoS2

✍ Scribed by Qi, Zenan; Cao, Penghui; Park, Harold S.

Book ID
121846568
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
658 KB
Volume
114
Category
Article
ISSN
0021-8979

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✍ JΓ©rΓ΄me Cuny; Eric Furet; RΓ©gis Gautier; Laurent Le PollΓ¨s; Chris J. Pickard; Jea πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 351 KB πŸ‘ 1 views

## Abstract __The application of periodic density functional theory‐based methods to the calculation of ^95^Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid‐state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented‐wave