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[abinit-forum] LDA+U

From: Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>
To: forum@abinit.org
Subject: [abinit-forum] LDA+U
Date: Tue, 30 Dec 2008 13:01:49 +0000 (GMT)
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Hello Everyone,

I am interested in some Ce doped compounds of Lanthanum and Yittrium. Ce3+ substitutes a La3+/Y3+ in the host supercell matrix. I was wondering if anyone has done LDA+U (or GGA+U) calculations for such systems. What value of U correction (for Ce 4f) should be used ?

Any pointers to published papers would be useful too.

thank you.

regards,

Anurag

[abinit-forum] LDA+U, Anurag Chaudhry, 12/30/2008