20th Brazilian Workshop On Semiconductor Physics

Session

Oral

15 sept. 2022, 12:10

Instituto Tecnológico de Aeronáutica

Documents de présentation

ResumoBWSP-Gerson - Gerson J. Ferreira.pdf

47. Effective kp Hamiltonians calculated from ab initio data

Prof. Gerson J. Ferreira (Instituto de Física - Universidade Federal de Uberlândia)

15/09/2022 12:10

Abstract

In this talk we will present a new code, called QE2KP, which calculates the effective kp Hamiltonian using the ab initio wave-functions as basis functions to calculate the matrix elements of the kp theory within the Löwdin perturbation approach. The kp method is widely used to obtain effective Hamiltonians to describe a chosen set of bands of crystalline materials. The derivation...