[Wien] Wyckoff & Anatase

[zhchwsd@163.com]

Dear,
   Does anyone know how to input the atomic positios of anatase structure Ti02. In wien2k, I input 
   spacegroup: 141-I41/amd
   Ti: (0,0,0)
   O: (0, 0, 0,2066)
     But ehe resulting structure is very different with picuture reported in many papers, (J. Aphys. D: 41 (2008) 25105,
   How can i input the wyckoff positions in TiO2 compound?
   Thanks in advance!





From: "Dieter Schotte" <schotte at physik.fu-berlin.de>
To: zhchwsd at 163.com
Date: Thu, 21 Feb 2008 04:30:55 +0800 (CST)
Subject: Re: Wyckoff & Anatase

> Dear Chang-wen Zhang, > > I copied the three relevant pages of this old Wyckoff book. So you can > find the three minerales rutile, anastase & brookite together. The > literature is missing. The first publication starts 1916 with L. Vegard > Phil. Mag. 32, page 65 & 505. There are many of them and it is > cumbersome to sort it out. > > I once looked at this structures, but I have somehow forgotten the > details. The cousin substance VO2 is still debated. It has also a > rutile structure at higher temperatures and is a conductor, but at low > temperatures it is an insulator with a distorted monoclinic structure. > People think it is a "Mott" insulator and a Mott transition occurs, > although the transition is a first order one. > > Please write if you have difficulties with the format of these three > files. The format is .pdf now, but I can change it to TIFF > or .png. > > Sincerely yours > > Dieter Schotte > > Am 20.02.2008 um 06:13 schrieb zhchwsd at 163.com: > > > Dear Dieter, > > > >   ?Thanks for replying about my questions, Because of not having book > > you refer to, please provided to me the Wyckoff?atomic positions?of? > > anatase Tio2. > > > > ?Chang-wen zhang > > > > > > 



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