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http://staff.ustc.edu.cn/~jiangf/course/Theoretical structure determination.pdf

Title: Theoretical structure determination of gama-Al2O3

Author:  Gonzalo Gutie´rrez, ect.

PHYSICAL REVIEW B 65 012101 1-4

[Abstract] gama-alumina is usually described as a defect spinel structure with cation site vacancies distributed randomly
between octahedral and tetrahedral positions. Its structure and properties are still not well understood. Using ab
initio calculations based on density functional theory and plane-wave pseudopotentials, we investigate all
possible vacancy configurations within a 40-atom unit cell, which are consistent with the crystallographic data
available. We find that the minimum energy structure has all the vacancies located at octahedral sites. Results
are presented for the atomic configuration, bulk modulus, and electronic density of states of this structure.

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From£ºhttp://muchong.com/bbs/viewthread.php?tid=571800&fpage=1

[ Last edited by wolfliu on 2007-9-12 at 07:57 ]
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Originally posted by fuzp at 2007-9-12 13:56:
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