بررسي ويژگي هاي ساختاري تيتانات كلسيم به روش شبيه سازي

Study of structural properties of CaTio3By simulation

Structural properties of CaTi03 have been calculated by first principles in framework of density functional theory. This is done by solving many body problem Schrodinger equations. Analytical solving of many body problems is very hard than we should use computational methods with the aim of some useful pakage such as WIEN and VASP. In this paper we have calculated band structure and some of electronic properties of CaTi03. The results are in good agreement with expriment.