DFT-1/2 method applied to 3D topological insulators. (16th November 2022)

• Record Type: Journal Article
• Authors: Mota, Tulio; Matusalem, Filipe; Marques, Marcelo; Teles, Lara K; Guilhon, Ivan
• Is Part Of: Journal of physics. Volume 34:Number 46(2022)
• Publication Date: 2022-11-16
• Subjects: DFT-1/2 -- topological insulator -- quasiparticle energies.; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac8fd2
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: In this paper, we present results and describe the methodology of application of DFT-1/2 method for five three-dimensional topological insulators materials that have been extensively studied in last years: Bi2 Se3, Bi2 Te3, Sb2 Te3, CuTlSe2 and CuTlS2 . There are many differences between the results of simple DFT calculations and quasiparticle energy correction methods for these materials, especially for band dispersion in the character band inversion region. The DFT-1/2 leads to quite accurate results not only for band gaps, but also for the shape and atomic character of the bands in the neighborhood of the inversion region as well as the topological invariants, essential quantities to describe the topological properties of materials. The methodology is efficient and ease to apply for the different approaches used to obtain the topological invariant Z 2, with the benefit of not increasing the computational cost in comparison with standard DFT, possibilitating its application for materials with a high number of atoms and complex systems.