Electronic structure of ScN (a), ZrN (b), and HfN (c), respectively, along high symmetry directions in the Brillouin zone. The symmetry points are , X, , L, 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.
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).
Different branches of Fermi surfaces of ZrN.
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.
Lattice specific heat as a function of temperature of the three nitrides. Horizontal line represents classical Dulong–Petit limit of .
Estimated lattice thermal conductivity as a function of temperature of ScN, ZrN, and HfN.
Phonon contribution to thermal conductivity of ScN (a), ZrN (b), and HfN (c), at various temperatures, as a function of phonon frequencies.
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.
Calculated energies of cation mixing in eV per formula unit. and the SICs represent different symmetry inequivalent configurations.
Calculated band gaps of ScN, followed by other theoretical calculations and experimental observations.
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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