https://www.selleckchem.com/pr....oducts/pyrintegrin.h
A series of first-principles calculations using Kohn-Sham density functional theory have been used to study MnPSe$_3$/WS$_2$ hetrostructures. The Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional has been chosen as exchange-correlation potential because it gives energy gaps accurately. Five possible atomic staking were considered to find most stable configuration for hetrostructure. Interestingly, all of the five configurations exhibit a maximum deviation in the binding energy equal to 47 meV which strongly indicates realization of
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