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Structural and electronic properties of zirconia phases: A FP-LAPW investigations

โœ Scribed by R. Terki; G. Bertrand; H. Aourag; C. Coddet


Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
621 KB
Volume
9
Category
Article
ISSN
1369-8001

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Full potential investigations of structu
โœ R. Terki; G. Bertrand; H. Aourag ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 331 KB

The full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory is used to investigate the structural and electronic properties of ZrSiO 4 in its low pressure phase (zircon). In this approach, the generalized gradient approximation was used for the exchange-c