From owner-chemistry@ccl.net Tue Jul 8 08:12:00 2014 From: "Hofmann, Alexander Alexander.Hofmann-,-eu.umicore.com" To: CCL Subject: CCL: AW: PDOS plot for LaFeO3 Message-Id: <-50310-140708072648-23773-6yheopM+6lP+gSeR3fOdyA!A!server.ccl.net> X-Original-From: "Hofmann, Alexander" Content-Language: de-DE Content-Type: multipart/alternative; boundary="_000_02600830552142429B1DFF1B995038112B7A67ECwolmx0017nucleu_" Date: Tue, 8 Jul 2014 11:26:39 +0000 MIME-Version: 1.0 Sent to CCL by: "Hofmann, Alexander" [Alexander.Hofmann#eu.umicore.com] --_000_02600830552142429B1DFF1B995038112B7A67ECwolmx0017nucleu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi, the reason is outlines in the paper. They are using a plane wave code which= normally comes with pseudopotentials for most of the electrons in the core= region of an atom. This is why in DOS plots many bands are just missing. I= n a good experimental section - like the one in the present paper - it is n= oted which electrons are in the core and which are in the valence region, e= .g. are calculated. Cheers, alex Betreff: CCL: PDOS plot for LaFeO3 Dear All, I am plotting a projected density of states for LaFeO3 system but realized = that from literature (eg. Ritzmann et al., 2013 Chem. Mater. 25, 3011-3019)= the La atom contribution to the total density of states was neglected. Can anyone kindly help me understand why they were ignored and also why onl= y the valence orbitals of O and Fe were considered. Thanks Best Regards .... Isaac Wiafe Boateng MPhil Student Computational and Theoretical Chemistry Lab KNUST, Ghana --_000_02600830552142429B1DFF1B995038112B7A67ECwolmx0017nucleu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

= Hi,

=  

the reason is outlines in the paper. They are using a plane = wave code which normally comes with pseudopotentials for most of the electrons in the core region of an atom. This is why in DOS plots m= any bands are just missing. In a good experimental section – like the= one in the present paper – it is noted which electrons are in the co= re and which are in the valence region, e.g. are calculated.

 

Cheers,

 

alex

 

 

 

Betreff: CCL= : PDOS plot for LaFeO3

 

Dear All,
 

I am plotting a= projected density of states for LaFeO3 system but realized that from liter= ature (eg. Ritzmann et al., 2013 Chem. Mater. 25, 3011-3019) the La atom contribution to the total density of states was neglected. Can anyone kindly help me understand why they were ignored and also why onl= y the valence orbitals of O and Fe were considered. Thanks

Best Regards


....
Isaac Wiafe Boateng
MPhil Student
Computational and Theoretical Chemistry Lab
KNUST, Ghana

 

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