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...
