DENSITY FUNCTION THEORY OF CALCULATIONS STRUCTURAL AND PHYSICAL PROPERTIES OF TITANIUM DIOXIDE)

المجلة: النيل الأزرق

سنة النشر: 2021

تاريخ النشر: 2021-07-23

In this study, the physical (electrical and magnetic) properties of the titanium dioxide compound have been studied using the Quantum espresso program. The relaxation process and the calculations of energy cut-off test, magnetization and calculations k-point optimization were obtained from the path of the Brillion zone of curves. concentration was also on the verification of structural properties, the electronic band structure of the titanium dioxide composite and the found value of the energy band gap is (2.30 eV) from density state curve,