Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/a...

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Veröffentlicht in:	The Journal of chemical physics 2018-06, Vol.148 (21), p.214706-214706
Hauptverfasser:	Kadioglu, Yelda, Santana, Juan A., Özaydin, H. Duygu, Ersan, Fatih, Aktürk, O. Üzengi, Aktürk, Ethem, Reboredo, Fernando A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Bilayers Bonding strength CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Density functional theory Electronic properties Interlayers MATERIALS SCIENCE Mathematical analysis Monolayers Multilayers Structural stability
Online-Zugang:	Volltext
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