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Re: [abinit-forum] LDA+U

From: "matthieu verstraete" <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] LDA+U
Date: Fri, 2 Jan 2009 21:48:03 +0100
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check

Phys. Rev. B 77, 155104 (2008) [10 pages]

and cerium: LDA+U calculations of ground-state parameters

B. Amadon, F. Jollet, and M. Torrent

for abinit calculations on cerium with PAW.

Matthieu

On Tue, Dec 30, 2008 at 2:01 PM, Anurag Chaudhry <anuragchaudhry@yahoo.co.uk> wrote:

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

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

Re: [abinit-forum] LDA+U, matthieu verstraete, 01/02/2009