1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
First-principles calculations of the electronic structure and defects of Al2O3
Rent:
Rent this article for
USD
10.1063/1.4818475
/content/aip/journal/jap/114/8/10.1063/1.4818475
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4818475

Figures

Image of FIG. 1.
FIG. 1.

Supercells for two AlO types: (a) θ-AlO and (b) am-AlO.

Image of FIG. 2.
FIG. 2.

(a) Band structures of θ-AlO and (b) Partial DOS of am-AlO. The Fermi level is set to be 0 eV.

Image of FIG. 3.
FIG. 3.

Two types of relaxed neutral O vacancy in θ-AlO cells: (a) V and (b) V. O is red, and Al is pink. Arrows indicate the O vacancy sites.

Image of FIG. 4.
FIG. 4.

PDOS of neutral O vacancy states in θ-AlO and am-AlO, showing the PDOS on the atoms nearest to the vacancy site and on the bulk sites for the reference. (a) V in sX; (b) V in sX; and (c) V in sX.

Image of FIG. 5.
FIG. 5.

Formation energies of two types of AlO: (a) θ-AlO and (b) am-AlO.

Tables

Generic image for table
Table I.

Values for lattice parameters and angles between lattice vectors for θ-AlO, both optimized by GGA and LDA.

Loading

Article metrics loading...

/content/aip/journal/jap/114/8/10.1063/1.4818475
2013-08-23
2014-04-17
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles calculations of the electronic structure and defects of Al2O3
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4818475
10.1063/1.4818475
SEARCH_EXPAND_ITEM