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See detailEffective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors
Yao, Cang Lang; Li, Jian Chen; Gao, Wang et al

in Physical Review. B : Solid State (2017), 96

We propose an effective method to accurately determine the defect formation energy Ef and charge transition level ε of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap ... [more ▼]

We propose an effective method to accurately determine the defect formation energy Ef and charge transition level ε of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap Eg of pristine host materials. We find that Ef of the point defects can be effectively separated into geometric and electronic contributions with a functional form: Ef = χEcoh + λEg, where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of Ecoh and Eg reproduces Ef with an accuracy better than 5% for electronic structure methods ranging from hybrid densityfunctional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ε is also determined by Ecoh/Eg and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of Ef and ε of the point defects for RPA and experiments based on semilocal DFT calculations. [less ▲]

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See detailSliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints
Gao, Wang; Tkatchenko, Alexandre UL

in PHYSICAL REVIEW LETTERS (2015), 114(9),

The interlayer sliding potential of multilayered hexagonal boron nitride (h-BN) and graphene is investigated using density-functional theory including many-body van der Waals (vdW) interactions. We find ... [more ▼]

The interlayer sliding potential of multilayered hexagonal boron nitride (h-BN) and graphene is investigated using density-functional theory including many-body van der Waals (vdW) interactions. We find that interlayer sliding constraints can be employed to tune the contribution of electrostatic interactions and dispersive forces to the sliding energy profile, ultimately leading to different sliding pathways in these two materials. In this context, vdW interactions are found to contribute more to the interlayer sliding potential of polar h-BN than they do in nonpolar graphene. In particular, the binding energy, the interlayer distance, and the friction force are found to depend sensitively on the number of layers. By comparing with the experimental findings, we identify sliding pathways which rationalize the observed reduced friction for thicker multilayers and provide quantitative explanation for the anisotropy of the friction force. [less ▲]

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