Electronic band structure calculations for monolayer NbSe2 using tight-binding analysis

Authors

  • Bryan P. Pagcaliwagan ⋅ PH Department of Physics, Mindanao State University–Marawi Campus
  • Edward Aris D. Fajardo ⋅ PH Department of Physics, Mindanao State University–Marawi Campus

Abstract

We present a tight-binding (TB) model to calculate the electronic band structure of monolayer 2H-NbSe2. Here, the Bloch state wavefunctions derived from first principles calculations based on density functional theory (DFT) were transformed to a set of maximally-localized Wannier functions projected on the prominent orbitals around the Fermi energy level. The tight-binding parameters were extracted from the obtained Hamiltonian in Wannier basis. This allows us to generate the tight-binding electronic band structures up to various levels of nearest neighbors (i.e., first, second, or third nearest-neighbors) specified by a Hamiltonian cut-off radius rh. The results show that with increased rh, the TB band structure fits more accurately with the band structure calculated from first principles DFT.

Downloads

Issue

Article ID

SPP-2021-1B-03

Section

Condensed Matter Physics and Materials Science

Published

2021-10-02

How to Cite

[1]
BP Pagcaliwagan and EAD Fajardo, Electronic band structure calculations for monolayer NbSe2 using tight-binding analysis, Proceedings of the Samahang Pisika ng Pilipinas 39, SPP-2021-1B-03 (2021). URL: https://proceedings.spp-online.org/article/view/SPP-2021-1B-03.