[Wien] Questions on the quantitative understanding of DOS and partial DOS
Dear Lee and David,
Thanks for your quick answers. They were really helpful to me. I wish I
should read more on this topic.
With kind regards
K. Balamurugan
On Thu, Mar 22, 2012 at 12:47 PM, David Tompsett wrote:
> Dear Balamurugan,
>
> Some answers below and many previous postings:
>
> On Thu, Mar 22, 2012 at 4:24 PM, J. K. Balamurugan <
> albertbalagan at gmail.com> wrote:
>
>> Dear WIEN2k developers and users,
>>
>> I have some problem in quantitative understanding the DOS and partial DOS
>> plots/data. I post the question with a case assumption of room temperature
>> (RT) structure of BaTiO3. As it is well known BaTiO3 has tetragonal
>> structure at RT. Now, Ba and Ti has one site and O has two sites. If the
>> DOS & partial DOS are calculated for BaTiO3, I will get total DOS for the
>> unit cell which contains one formula unit of BaTiO3. I will also get
>> partial DOS of Ba, Ti and O1 and O2 (in terms of total and from individual
>> orbital contribution like s, p and d whichever are applicable.) Here are my
>> questions:
>>
>> 1. Will the sum of total DOS individual atoms [i.e., total DOS of (Ba +
>> Ti + O1 + O2)] be exactly equal to total DOS of the unit cell? If the
>> answer is No, why?
>>
> No, the interstitial states contribution is missing. Only the area inside
> the muffin tin is included in the partial DOS.
>
>>
>> 2. Will the total DOS of any specific atom, say Ti, will be exactly equal
>> to the sum of orbital contributions [i.e., partial DOS of (Ti-s + Ti-p +
>> Ti-d)]? If the answer is No, why?
>>
> Yes, but I think even further depending on how many l-values are in the
> basis set.
>
>>
>> Another related question: Let us assume a hypothetical structure where in
>> I have two formula units of BaTiO3 in a unit cell. That is the unit cell
>> has Ba2Ti2O6. Now the question is the following:
>> 3. Should I need to multiply 2 to the total DOS of individual atoms
>> {i.e., 2*[total DOS of (Ba + Ti + O1 + O2)]} to get the total DOS of the
>> unit cell with two formula unit? Will this sum be exactly equal to the
>> actual total DOS of the unit cell which we get as it is from the
>> calculations?
>>
> Yes. Then no not total DOS of cell, see point 1.
>
>>
>> Please explain me to clear these my questions. I wish also to get into
>> reading any material/user guide/article/document which could help me to
>> have a complete understanding on this issue.
>>
>> Thanks.
>>
>> With kind regards,
>> K. Balamurugan.
>>
>>
>> David Tompsett.
>
>>
>>
>> --
>> *K. Balamurugan
>> Pittsburgh, USA.
>> +1 412 961 5055*
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*
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[Wien] Questions on the quantitative understanding of DOS and partial DOS
Dear Balamurugan,
Some answers below and many previous postings:
On Thu, Mar 22, 2012 at 4:24 PM, J. K. Balamurugan
wrote:
> Dear WIEN2k developers and users,
>
> I have some problem in quantitative understanding the DOS and partial DOS
> plots/data. I post the question with a case assumption of room temperature
> (RT) structure of BaTiO3. As it is well known BaTiO3 has tetragonal
> structure at RT. Now, Ba and Ti has one site and O has two sites. If the
> DOS & partial DOS are calculated for BaTiO3, I will get total DOS for the
> unit cell which contains one formula unit of BaTiO3. I will also get
> partial DOS of Ba, Ti and O1 and O2 (in terms of total and from individual
> orbital contribution like s, p and d whichever are applicable.) Here are my
> questions:
>
> 1. Will the sum of total DOS individual atoms [i.e., total DOS of (Ba + Ti
> + O1 + O2)] be exactly equal to total DOS of the unit cell? If the answer
> is No, why?
>
No, the interstitial states contribution is missing. Only the area inside
the muffin tin is included in the partial DOS.
>
> 2. Will the total DOS of any specific atom, say Ti, will be exactly equal
> to the sum of orbital contributions [i.e., partial DOS of (Ti-s + Ti-p +
> Ti-d)]? If the answer is No, why?
>
Yes, but I think even further depending on how many l-values are in the
basis set.
>
> Another related question: Let us assume a hypothetical structure where in
> I have two formula units of BaTiO3 in a unit cell. That is the unit cell
> has Ba2Ti2O6. Now the question is the following:
> 3. Should I need to multiply 2 to the total DOS of individual atoms {i.e.,
> 2*[total DOS of (Ba + Ti + O1 + O2)]} to get the total DOS of the unit cell
> with two formula unit? Will this sum be exactly equal to the actual total
> DOS of the unit cell which we get as it is from the calculations?
>
Yes. Then no not total DOS of cell, see point 1.
>
> Please explain me to clear these my questions. I wish also to get into
> reading any material/user guide/article/document which could help me to
> have a complete understanding on this issue.
>
> Thanks.
>
> With kind regards,
> K. Balamurugan.
>
>
> David Tompsett.
>
>
> --
> *K. Balamurugan
> Pittsburgh, USA.
> +1 412 961 5055*
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Questions on the quantitative understanding of DOS and partial DOS
Hi,
1. Will the sum of total DOS individual atoms [i.e., total DOS of (Ba + Ti +
O1 + O2)] be exactly equal to total DOS of the unit cell? If the answer is No,
why?
--> No. Because you need to count DOS of interstitial region
2. Will the total DOS of any specific atom, say Ti, will be exactly equal to
the sum of orbital contributions [i.e., partial DOS of (Ti-s + Ti-p + Ti-d)]?
If the answer is No, why?
--> Should be yes. Because all of them are counting only inside of muffin-tin
3. Should I need to multiply 2 to the total DOS of individual atoms {i.e.,
2*[total DOS of (Ba + Ti + O1 + O2)]} to get the total DOS of the unit cell
with two formula unit? Will this sum be exactly equal to the actual total DOS
of the unit cell which we get as it is from the calculations?
--> Again No. Because you need to count interstitial region
Regards,
Yongbin
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] on behalf of J. K. Balamurugan
[albertbala...@gmail.com]
Sent: Thursday, March 22, 2012 11:24 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Questions on the quantitative understanding of DOS and partial
DOS
Dear WIEN2k developers and users,
I have some problem in quantitative understanding the DOS and partial DOS
plots/data. I post the question with a case assumption of room temperature (RT)
structure of BaTiO3. As it is well known BaTiO3 has tetragonal structure at RT.
Now, Ba and Ti has one site and O has two sites. If the DOS & partial DOS are
calculated for BaTiO3, I will get total DOS for the unit cell which contains
one formula unit of BaTiO3. I will also get partial DOS of Ba, Ti and O1 and O2
(in terms of total and from individual orbital contribution like s, p and d
whichever are applicable.) Here are my questions:
1. Will the sum of total DOS individual atoms [i.e., total DOS of (Ba + Ti + O1
+ O2)] be exactly equal to total DOS of the unit cell? If the answer is No, why?
2. Will the total DOS of any specific atom, say Ti, will be exactly equal to
the sum of orbital contributions [i.e., partial DOS of (Ti-s + Ti-p + Ti-d)]?
If the answer is No, why?
Another related question: Let us assume a hypothetical structure where in I
have two formula units of BaTiO3 in a unit cell. That is the unit cell has
Ba2Ti2O6. Now the question is the following:
3. Should I need to multiply 2 to the total DOS of individual atoms {i.e.,
2*[total DOS of (Ba + Ti + O1 + O2)]} to get the total DOS of the unit cell
with two formula unit? Will this sum be exactly equal to the actual total DOS
of the unit cell which we get as it is from the calculations?
Please explain me to clear these my questions. I wish also to get into reading
any material/user guide/article/document which could help me to have a complete
understanding on this issue.
Thanks.
With kind regards,
K. Balamurugan.
--
K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055
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[Wien] Questions on the quantitative understanding of DOS and partial DOS
Dear WIEN2k developers and users,
I have some problem in quantitative understanding the DOS and partial DOS
plots/data. I post the question with a case assumption of room temperature
(RT) structure of BaTiO3. As it is well known BaTiO3 has tetragonal
structure at RT. Now, Ba and Ti has one site and O has two sites. If the
DOS & partial DOS are calculated for BaTiO3, I will get total DOS for the
unit cell which contains one formula unit of BaTiO3. I will also get
partial DOS of Ba, Ti and O1 and O2 (in terms of total and from individual
orbital contribution like s, p and d whichever are applicable.) Here are my
questions:
1. Will the sum of total DOS individual atoms [i.e., total DOS of (Ba + Ti
+ O1 + O2)] be exactly equal to total DOS of the unit cell? If the answer
is No, why?
2. Will the total DOS of any specific atom, say Ti, will be exactly equal
to the sum of orbital contributions [i.e., partial DOS of (Ti-s + Ti-p +
Ti-d)]? If the answer is No, why?
Another related question: Let us assume a hypothetical structure where in I
have two formula units of BaTiO3 in a unit cell. That is the unit cell has
Ba2Ti2O6. Now the question is the following:
3. Should I need to multiply 2 to the total DOS of individual atoms {i.e.,
2*[total DOS of (Ba + Ti + O1 + O2)]} to get the total DOS of the unit cell
with two formula unit? Will this sum be exactly equal to the actual total
DOS of the unit cell which we get as it is from the calculations?
Please explain me to clear these my questions. I wish also to get into
reading any material/user guide/article/document which could help me to
have a complete understanding on this issue.
Thanks.
With kind regards,
K. Balamurugan.
--
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*
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