关注：

1）  电子结构分析导师意见

2）  新的能解决问题的方法

3） 写文章是为了回答一两个神秘点，而不能制造更多未知

LOTS OF WORK NEEDED HERE.

（1） FIRST OF ALL ，IT IS IMPOSSIBLE TO SEE THE CONTRIBUTIONS TO THE DOS PLOTS.

    REMEMBER A GUIDELINE: WE ARE WRITING FOR ANINTELLIGENT GRADUATE STUDENT, AND WE WANT HIM/HER TO READ THE PAPER. SO… THESE DOS CURVES NEED TO BE REPLOTTED ENLARGING ECAH PANEL BY AT LEAST A FACTOR OF TWO VERTICALLY, AND PROBABLY SQUEEZING TOGETHER A LITTLEHORIZONTALLY.

   THE SIZE OF THE DOS PLOTS PM P.27 OF SI IS GOOD, BUT LEAVE THEM ONEUNDER THE OTHER.

 （2）     SECOND:WE NEED TO SEE THE BAND STRUCTURES FOR THE   SESYSTEMS. FOR THE MOMENT INTRODUCE THEM INTO MAIN PAPER; WE MAY PUT THEM INTO SUPPLEMENTARYINFORMATION IN TIME. THE BAND STRUCTURES WILL HELP US SEE WHETHER ScH3 REALLY HAS DOS AT FERMI  LEVEL.

    (3)  THIRD:WE HAVE THE USUAL PROBLEM WITH VASP PROJECTIONS NOT ADDING UP TO TOTAL. I THINK MATERIALS STUDIO/CASTEP DOES BETTER. DO YOU HAVE ACCESS TO THAT? If YES, CAN YOU REDO THE ELECTRONIC STRUCTURE PROJECTIONS WITH CASTEP.

I stopped here. Hybridization is not synonomous with mixing【杂化不同于同类混合？】 -- hybridization for chemists means mixing of states of same angualr tum on the same atom (e.g. 2s and 2p on a carbon atom.相同角动量出现在同一个原子上？！

Mixing orinteraction means mixing of two levels each on a different atom -- e.g. a Sc 3d  with a H 1s near it. The two terms are often used synonymously, but it'sadvisable to avoid that.

   Have you ever done a COHP calculation (look up what it is on  COHP website, if you are unfamiliar with it)?It is a very useful way to analyze bonding.