python在材料模拟中的应用_Materials Studio在材料模拟中的应用——以TiO2晶体为例...

plate-titanium

type.

The

three

crystal

types

have

different

structures

and

therefore

different

properties.

CASTEP

in

this

article

will

use

the

Materials

Studio

program

of

titanium

dioxide,

to

simulate

the

three

kinds

of

crystal

and

measuring

different

crystal

type

system

in

the

band

structure

and

density

of

states.

Keywords:

materials

studio

；

titanium

dioxide

；

band

structure

；

density

of

states

随着材料