[Wien] About the occupation number

[zhoukj]

So my former comparion of 5d bands occupation between Dy and Dy2O3 maybe not exactly. Do you think so? 


Sincerely,

======= 2005-08-30 17:11:00 Original Message：=======

>On Tuesday 30 August 2005 16:42, zhoukj wrote:
>>
>> I read the example in Wien that TiO2.scf:
>> ......
>>
>> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     9.410515
>> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F
>> :QTL001: 2.0814 5.9725 1.2991 0.0464
>>
>> ....
>> ...
>>
>> :CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     5.216109
>> :PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F
>> :QTL002: 1.5925 3.6100 0.0103 0.0026
>>
>> ...
>> ...
>>
>> :CHA  : TOTAL CHARGE INSIDE UNIT CELL =      48.000000
>>
>> ...
>> ...
>>  CHARGES OF MIXED CHARGE DENSITY
>>
>> :CTO  : TOTAL   INTERSTITIAL CHARGE=  8.3145331
>> :CTO001: TOTAL   CHARGE IN SPHERE  1 = 19.4105152
>> :CTO002: TOTAL   CHARGE IN SPHERE  2 =  7.2161092
>>
>> ....
>> ....
>> So, we can find that Ti 3d electrons belong to MT sphere are
>> 1.2991.  But due to insulator of TiO2, I think Ti4+ should
>> have very little 3d charges.I don't know what's the reason.
>> According to my opinion, QTL*** couldn't tell us true
>> occupation of shells of different materials.
>>
>The QTL** number is muffin-tin size dependent, and it is
>meaningful (when comparsion is made for various oxidization
>states, e.g. TMO, TM_2O3 et al) but not exactly physical.
>
>For TiO2, formally the Ti is 4+ and has 3d^0. However,
>in TiO2  the 'Ti4+' ions are not isolated ones, and they 
>have chemical bondings (besides the Ti4+/O2- attraction)
>with oxygens and probably with neighboring
>Ti images to form solid. It is the Ti-O bondings which
>bring some charge back to Ti3d.  
>
>regards -- H. Wu
>
>
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= = = = = = = = = = = = = = = = = = = =
			
 

                           zhou ke jin
                       zhoukj at ihep.ac.cn

    Beijing Synchrotron Radiation Facility

    IHEP,CAS,100049   P.O.Box  918  2-7

    Tel:+86+10+88236375                   

    23:43:07    2005-08-30