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Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study
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10.1063/1.3291117
/content/aip/journal/jap/107/3/10.1063/1.3291117
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/3/10.1063/1.3291117

Figures

Image of FIG. 1.
FIG. 1.

Electronic structure of ScN (a), ZrN (b), and HfN (c), respectively, along high symmetry directions in the Brillouin zone. The symmetry points are [000], X[010], , L[111], in the Brillouin zone, and density of electronic states of ScN (d), ZrN (e), and HfN (f). A small gap in the spectrum of ScN and small asymmetry (linear behavior) at in the DOS of ZrN and HfN are evident.

Image of FIG. 2.
FIG. 2.

Nature of electronic states (at the point) of the highest occupied valence band of ScN (a) and ZrN (b), and lowest unoccupied Conduction band (at the point) for ScN (c) and ZrN (d).

Image of FIG. 3.
FIG. 3.

Different branches of Fermi surfaces of ZrN.

Image of FIG. 4.
FIG. 4.

Calculated phonon dispersion curve and density of states of ScN, ZrN, and HfN in rock salt structure. First columns has the phonon dispersion curves, while the right column has phonon DOS with same frequency scale. Gaps in the phonon spectra of ZrN and HfN are evident.

Image of FIG. 5.
FIG. 5.

Lattice specific heat as a function of temperature of the three nitrides. Horizontal line represents classical Dulong–Petit limit of .

Image of FIG. 6.
FIG. 6.

Estimated lattice thermal conductivity as a function of temperature of ScN, ZrN, and HfN.

Image of FIG. 7.
FIG. 7.

Phonon contribution to thermal conductivity of ScN (a), ZrN (b), and HfN (c), at various temperatures, as a function of phonon frequencies.

Tables

Generic image for table
Table I.

Calculated lattice constant a (Å) and Bulk modulus (B) of ScN, ZrN, and HfN are presented. Results of other calculations and values of experimental data are listed on the next line after results of our calculations.

Generic image for table
Table II.

Calculated energies of cation mixing in eV per formula unit. and the SICs represent different symmetry inequivalent configurations.

Generic image for table
Table III.

Calculated band gaps of ScN, followed by other theoretical calculations and experimental observations.

Generic image for table
Table IV.

Calculated Band gaps (in eV) and transverse and longitudinal effective masses of the conduction electron at the X point (in units of ) with different values for ScN. Lower part of the table shows effective masses as reported in Ref. 8. at the same point of band structure. OEPx(cLDA) is an exchange correlation functional used by them.

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/content/aip/journal/jap/107/3/10.1063/1.3291117
2010-02-08
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/3/10.1063/1.3291117
10.1063/1.3291117
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