STRUCTURAL AND PHYSICAL PROPERTIES STUDY OF TITANIUM DIOXIDE〖 (TiO〗_2) USING QUANTUM ESPRESSO PACKAGE

Abstract

This study aims at recognizing the electronic and magnetic properties structure of the titanium dioxide using “Quantum Espresso Program”. In this study, the researcher has recognized the process of relaxation (stability), and the convergence value of magnetic and energetic cut-off test. The study is focused on the investigation of the structural properties and the recognition of the structure of electronic band of the titanium dioxide, using the system of generalized gradient approximation through pseudo-potentials, the research found there was an energetic band gap from the curve of density state and the value was 2.30 eV in addition to the value of Fermi. It was classified as anti-ferromagnetic compounds. A companion has been made between two types of pseudo-potentials and the researcher found the type is generalized gradient approximations was the one.