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.
Ab initio study of intrinsic, H, and He point defects in hcp-Er
Rent:
Rent this article for
USD
10.1063/1.3309834
/content/aip/journal/jap/107/5/10.1063/1.3309834
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/5/10.1063/1.3309834

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of seven self-interstitial configurations in hcp structure investigated in the present work.

Image of FIG. 2.
FIG. 2.

Schematic representation of the relaxed self-interstitial configurations in a 96-atom cell with 64 k-points in hcp-Er, where only a few atoms around the interstitial or the split interstitial are shown. The bond lengths (in nm) are given for some bonds showing large distortions with respect to the NN distance (0.356 nm) in bulk.

Image of FIG. 3.
FIG. 3.

Local DOS of (a) a substitutional H, (b) tetrahedral, and (c) octahedral H interstitials, as well as their NN-Er atoms. The dotted lines show the d-projected DOS of pure Er. The dashed line with the dots and the solid line represent the s-projected DOS of H defect and the d-projected DOS of Er, respectively. The Fermi energy of the supercell with the H defect is 0.00 eV.

Image of FIG. 4.
FIG. 4.

Total DOS of (a) a H defect at the substitutional, tetrahedral, and octahedral positions and (b) its NN-Er atoms. The dashed line represents the total DOS of the substitutional H and its NN-Er atoms. The dotted line represents the total DOS of the octahedral H and its NN-Er atoms, and the dashed line with the dots shows the total DOS of the tetrahedral H and its NN-Er atoms. The solid line in (b) shows the DOS of pure Er. The Fermi energy of the supercell with H defect is 0.00 eV.

Image of FIG. 5.
FIG. 5.

Total DOS of the NN-Er atoms of the He defect. The dashed line represents the total DOS of Er near to the He substitutional site. The dotted and dashed lines with the dots represent the total DOS of Er near to the He octahedral and tetrahedral atoms, respectively. The solid line shows the DOS of pure Er. The Fermi energy of the supercell with He defect is 0.00 eV.

Image of FIG. 6.
FIG. 6.

(a) Local DOS of Er atom, (b) local p DOS, and (c) local s DOS for He interstitial defects. In (a) the dotted and dashed lines with dots represent the -projected DOS of Er close to the He interstitials at octahedral and tetrahedral positions, respectively. The solid line shows the -projected DOS of pure Er. In (b) and (c), the dotted and dashed lines with dots represent the p- and s-projected DOS of He octahedral and tetrahedral defects, respectively. The Fermi energy of the supercell with He defect is 0.00 eV.

Tables

Generic image for table
Table I.

Calculated and experimental values for elastic constants (in Mbar) of hcp-Er. The results were obtained using a second order polynomial fit to the energies calculated for 13 values of the strain ranging from −1.8% to 1.8%. The cutoff energy was increased to 400 eV and Brillouin zone samplings were used to obtain sufficient accuracy.

Generic image for table
Table II.

Formation energies (in eV) for the SIAs of seven possible configurations and a vacancy in hcp-Er. The calculations were carried out in a 96-atom supercell with 8 and 64 k-points, respectively.

Generic image for table
Table III.

Formation energies (in eV) for the substitutional H and the octahedral H and the tetrahedral H interstitials in hcp-Er.

Generic image for table
Table IV.

Formation energies (in eV) for the substitutional H and the tetrahedral and octahedral H interstitials with and without spin polarization in hcp-Er. The calculations were carried out in a 96-atom supercell with 8 k- points.

Generic image for table
Table V.

Formation energies (in eV) for the substitutional He , the octahedral He , and the tetrahedral He interstitials in hcp-Er.

Loading

Article metrics loading...

/content/aip/journal/jap/107/5/10.1063/1.3309834
2010-03-04
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio study of intrinsic, H, and He point defects in hcp-Er
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/5/10.1063/1.3309834
10.1063/1.3309834
SEARCH_EXPAND_ITEM