文章意见修改问题之一:LDA, GGA和PBEsol三者的优缺点,以及每种方法适用于那些体系?本人文中使用LDA+U的方法计算,但是审稿人问为什么使用这种方法,为什么不用GGA+U,还有如果使用GGA+U,文章那些结论会变?大家帮帮忙,急用,呵呵。
Accurate structural and elastic parameters are obtained by using the GGA-PBEsol scheme of the generalized gradient approximation (GGA) to describe the exchange-correlation potential. BaHfO 3 is found brittle, mechanically stable, and elastically anisotropic, with a predominance of directional bonding. ...
在vasp中使用PBEsol泛函时，除了在INCAR文件中输入GGA=PS外，是否还要把POTCAR文件中的LEXCH=91改为LEXCH...
Relative stability and phase transitions under pressure of SrTiO3: ab initio FP-LAPW within GGA-PBEsol+TB-mBJ calculations In this paper, we report a density functional study of the structural, electronic and pressure-induced solidu2013solid phase transitions of SrTiO3. These f... Y Benallou,...
GGA-PBEsolstructural phasesTB-mBJWIEN2kIn this paper, we report a density functional study of the structural, electronic and pressure-induced solidu2013solid phase transitions of SrTiO3. These first-principles calculations have been performed using the full potential linearized augmented plane wave ...