Subject: Summary: metallic alloy database

From: Alexander Hofmann <[email-masked]>
Date: Thu, 29 Jun 2000 15:33:51 +0200 (CEST)

Hello together,

some weeks ago I've posted a question concerning bandstructures of
metallic alloys:

>
> I'm searching for a database containing electronic properties of alloys
> like bandstructure and denstiy of states plots.
> I know Landolt-Boernstein, but the content is not extensive enough.
>
> Both electronic or printed version would be great.

The answers:

1. Books

Moruzzi, V.L., Sommers, C.B.
Calculated electronic properties of ordered alloys
World Scientific 1995
ISBN: 981-02-1918-0

Moruzzi, V.L. , Janak, J. F., Williams A.R.
Calculated electronic properties of metals
Pergamon 1978
ISBN: 0-08-022705-8
(This one is part of the newer one)

2. Electronic

nothing ready to use in the sense of the question, _but_ there are
companies like SciCo USA (http://www.SciCoUSA.com/) and MaterialsDesign
France (http://www.materialsdesign.com/) which are developing and selling
software solving this question.

There is one structural database (CRYSTMET,
http://www.tothcanada.com/toth/crystmet/overview.html) within this
software, which provides the necessary geometrical information for
calculating bands. You can choose between different physical methods to
simulate the band structure.

Of course you can take the CRYSTMET database, for example, and a desired
computer program and start computation. One of these programs may be the
TB-LMTO-ASA-Code suggested by Dr. Jepsen. It is fast and precise enough
for this purpose. 

Thanks to

Dr. Hermann Schier ([email-masked]) and
Dr. Ove Jepsen ([email-masked])
Max-Planck-Institut fuer Festkoerperforschung

John Harris, SciCo USA and FZ-Juelich ([email-masked])

Dr. Alexander Mavromaras
Materials Design
[email-masked]

Yours

Alex

---

Dr. Alexander Hofmann
Institut fuer Angewandte Chemie Berlin-Adlershof e.V.
Richard-Willstaetter-Str. 12

D-12489 Berlin

[email-masked]

Tel.: 030/6392-4408
Fax.: 030/6392-4350

http://www.aca-berlin.de

PGP-Private key:
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