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Electronic structure and thermoelectric properties of half-Heusler Zr0.5Hf0.5NiSn by first-principles calculations
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10.1063/1.4804939
/content/aip/journal/jap/113/19/10.1063/1.4804939
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4804939

Figures

Image of FIG. 1.
FIG. 1.

(a) The conventional cell of ZrNiSn and (b) the primitive cell of ZrHfNiSn.

Image of FIG. 2.
FIG. 2.

The band structures for (a) ZrNiSn, (b) HfNiSn, and (c) ZrHfNiSn. The Fermi level is set to be zero.

Image of FIG. 3.
FIG. 3.

Calculated (a) thermopower and (b) electrical conductivity for doped ZrNiSn, HfNiSn, and ZrHfNiSn compounds as a function of temperature. The corresponding experimental results are displayed together for comparison.

Image of FIG. 4.
FIG. 4.

(a) Temperature dependence of thermal conductivity κ of doped ZrNiSn, HfNiSn and ZrHfNiSn compounds fitted by κ = A/ + B + C, where A, B and C are fitted values and is the absolute temperature. The solid squares are the experimental data. (b) The corresponding calculated figure of merit .

Image of FIG. 5.
FIG. 5.

Chemical potential dependence of (a) thermopower and (b) power factor over relaxation time / of ZrHfNiSn at 300 K, 500 K, and 700 K.

Image of FIG. 6.
FIG. 6.

Temperature dependence of transport properties of ZrHfNiSn at the optimal doping carrier concentrations. (a) -type thermopower . (b) -type thermopower . (c) -type power factors with respect to relaxation time /. (d) -type power factors with respect to relaxation time /.

Tables

Generic image for table
Table I.

Lattice constants and band gaps of ZrNiSn, HfNiSn, and ZrHfNiSn.

Generic image for table
Table II.

Peak values of power factors with respect to relaxation time / and their corresponding thermopower at 300 K, 500 K, and 700 K as a function of chemical potential around the Fermi level. The optimal doping carrier concentrations corresponding to chemical potential are also listed.

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/content/aip/journal/jap/113/19/10.1063/1.4804939
2013-05-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure and thermoelectric properties of half-Heusler Zr0.5Hf0.5NiSn by first-principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4804939
10.1063/1.4804939
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