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.
Electronic and transport properties of zintl phase AeMg2Pn2, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg3Sb2
Rent:
Rent this article for
USD
10.1063/1.4824465
/content/aip/journal/jap/114/14/10.1063/1.4824465
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/14/10.1063/1.4824465

Figures

Image of FIG. 1.
FIG. 1.

Band gap () as a function of Pauling scale electronegativity difference between the and the elements.

Image of FIG. 2.
FIG. 2.

Calculated electronic DOS as obtained using the TB-mBJ functional for the Ca (top), Sr (middle), and Ba (bottom) compounds.

Image of FIG. 3.
FIG. 3.

Calculated band structures as obtained using the TB-mBJ functional for the Ca (top), Sr (middle), and Ba (bottom) compounds.

Image of FIG. 4.
FIG. 4.

Calculated band structure of MgSb as obtained using the TB-mBJ functional.

Image of FIG. 5.
FIG. 5.

Calculated optical absorption spectra showing both in plane (x) and out-of-plane polarizations for MgSb (top), and direction averaged for the Ca (middle top), Sr (middle bottom), and Ba (bottom) cases. A Lorentzian broadening of 0.1 eV was applied.

Image of FIG. 6.
FIG. 6.

Calculated direction averaged thermopower, () for the (above axis) and (below axis) compounds at 300 K and 900 K as a function of doping level. The As compounds are in the top panel, Sb compounds in the middle, and Bi compounds in the lower panel. Data for the  = Ca compounds were reported previously in Ref. 8 at 300 K and 800 K.

Image of FIG. 7.
FIG. 7.

Calculated phonon dispersions (in THz) for hexagonal CaMgSb along high symmetry directions.

Image of FIG. 8.
FIG. 8.

Calculated phonon densities-of-states for CaMgSb.

Tables

Generic image for table
Table I.

Structural parameters used in the present calculations. The hexagonal lattice parameters, and are experimental data from literature, while the internal co-ordinates are determined by energy minimization. The band gaps, , are as obtained with the TB-mBJ functional. Data for the Ca compounds were presented previously, in Ref. 8 . Pauling scale electronegativities, and are given for the and sites, respectively.

Loading

Article metrics loading...

/content/aip/journal/jap/114/14/10.1063/1.4824465
2013-10-10
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic and transport properties of zintl phase AeMg2Pn2, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg3Sb2
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/14/10.1063/1.4824465
10.1063/1.4824465
SEARCH_EXPAND_ITEM