钙钛矿型氧化物电子能带结构计算方法比较

论述了钙钛矿型氧化物电子能带结构的几种常用计算方法:即赝势方法、线性缀加平面波方法(LAPW)、全电势LAPW方法(FLAPW)和线性化Muffin-tin轨道方法(LMTO)等,并采用赝势方法计算了BaTiO3材料的电子能带结构和光学性质,且将计算所得结果与FLAPW方法、TB-LMTO方法及其它方法的计算结果进行比较,发现这些能带计算方法有着各自的优缺点,但总体来说赝势方法和FLAPW方法是目前基于密度泛函理论(DFT)中计算能带结构较为准确的第一性原理计算方法.

Comparison of the Calculation Methods of Perovskite Oxide Electronic Structure

The paper gives a review of the calculation methods of electronic band structure of perovskite oxides in the first place.Then the paper makes a calculation of the electronic band structure and the optical properties of BaTiO3 by using the pseudo-potential method,and then compares the results with the results obtained by using the FLAPW method or TB-LMTO method,etc.It is found that all of these methods have their advantages and disadvantages,yet in general the pseudo-potential method and the FLAPW method are the more accurate calculation method based on the density function theory(DFT).