[Wien] Is it really important to use LDA+U on Hg?

[Joey Davis]

Dear all:
 
 I have read some ML about HgTe and HgSe. In HgTe or HgSe, is it really important to use LDA+U on Hg to "pull down" the high lying 5d-electrons?
 In PHYSICAL REVIEW B 66, 035117 2002, the auther did not mention to use LDA+U.
 
 when I use LDA+U (I try to do it with different U 0.13 0.26 0.52 Ry )
 to calculate HgSe, my 5d-electrons of Hg have been pulled down, but my
 DOS is not the same as auther's. When I do not use LDA+U, my DOS is the same as auther's. What should I do, whether or not to use LDA+U.
 
 Thanks in advance and best wishes
 
    Joey Davis
 
 
 		
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