MODELING OF ZnO ELECTRONIC STRUCTURE FROM FIRST PRINCIPLES BY APPLYING ADVANCED FUNCTIONALS

MODELING OF ZnO ELECTRONIC STRUCTURE FROM FIRST PRINCIPLES BY APPLYING ADVANCED FUNCTIONALS

Subject of Research. We have studied the electronic structure of wurzite zinc oxide (ZnO) by quantum mechanical modeling using density functional theory (DFT) approach with different exchange-correlation energy functionals. Methods. The calculations were performed by means of generalized gradient ap...

Full description

Bibliographic Details
Main Authors: R. G. Polozkov, I. A. Shelykh, N. Y. Senkevich, I. I. Vrubel, O. B. Prishchepenok, P. A. Rodnyi
Format: Article
Language:English
Published: Saint Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University) 2019-01-01
Series:Naučno-tehničeskij Vestnik Informacionnyh Tehnologij, Mehaniki i Optiki
Subjects:
ZnO
density functional theory
electronic structure
hybrid functional
Hubbard correction
Online Access:https://ntv.ifmo.ru/file/article/18663.pdf

Internet

https://ntv.ifmo.ru/file/article/18663.pdf

Similar Items