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Ferreira, L.G. Marques, M. and Teles, L.K. (2011) Slater Half-Occupation Technique Revisited: The LDA-1/2 and GGA-1/2 Approaches for Atomic Ionization Energies and Band Gaps in Semiconductors. AIP Advances, 1, Article No. 032119.
https://doi.org/10.1063/1.3624562

has been cited by the following article:

• TITLE: Tunning the Band Gap of 1T’-WTe2 by Uniaxial Strain

  AUTHORS: Jingyi Liu

  KEYWORDS: 1T’-WTe2, Band Gap, Uniaxial Strain, GGA-1/2

  JOURNAL NAME: Journal of Applied Mathematics and Physics, Vol.10 No.3, March 15, 2022

  ABSTRACT: The QSH edge channels can be used to connect dissipationless nanoelectronic devices, when the topological edge states and the bulk states have the perfectly spaced. But the monolayer 1T’-WTe2 bulk state is metallic nature, with edge channel lengths around 100 nm, which hinders its further study. By simulating the different terminational edge states, using the GGA-1/2 method to calculate, we found a stable terminational edge state. And under strain engineering, fixed the a-axis, the band gap gradually increases with the b-axis tensile. When the tensile to 2.9%, the band gap increases to 245 meV. It greatly improves the application of 1T’-WTe2. During the phase transition of the material from half-metal to insulator, the topology of edge states remains unchanged, showing strong robustness. Thus introducing strain can make 1T’-WTe2 a suitable material for fundamental research or topological electronic devices.