Programme

P.56 -- Poster, VCTP-48

Date: Thursday, 3 August 2023

Time: 08:30 - 10:00

Hubbard parameters of Bi2O2Se from linear-response calculation

Do Quynh Anh (1) Nguyen Nhat Minh (2) Tran Van Quang (3)

(1) Hanoi-Amsterdam High School for the Gifted (2) HUS High School for Gifted Students (3) Faculty of Electronics and Telecommunications, VNU University of Engineering and Technology, Hanoi, Viet Nam

First-principles calculations based on density-functional theory (DFT) underestimate the bandgap of Bi2O2Se, known as a potential thermoelectric material. Advanced functionals, e.g, hybrid functional, GW, Koopmans-compliant functionals, etc, have been proposed to overcome this as a common issue. Recently, self-consistently determined onsite and intersite interactions by using linear-response calculation have been demonstrated to be effective in solving the bandgap problem. In this report, we present the results of calculations of the Hubbard U and V parameters, so-called DFT+U+V, by using linear response method and studying these effects on ground states of Bi2O2Se. We show that these effects can significantly improve the description of the excited states.

Presenter: Tran Van Quang