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Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study
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10.1063/1.3561499
/content/aip/journal/jap/109/7/10.1063/1.3561499
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/7/10.1063/1.3561499

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Electronic structure of YN calculated using GGA + U, and G0W0 approach. (a) The band diagram along the high symmetry directions of the Brillouin zone. (Hubbard U’s are in units of eV.) (b) Comparison of the band diagram along Γ-X direction using GGA, GGA + U with U = 3.5 eV, and G0W0 approaches.

Image of FIG. 2.
FIG. 2.

(Color online) Electronic densities of states of YN. (a) The total densities of states calculated using the GGA + U method with U = 3.5 eV and the G0W0 approximation. (b) The partial densities of states, that is, the contribution of different atomic orbital’s on DOS.

Image of FIG. 3.
FIG. 3.

(Color online) Changes in direct and indirect bandgaps as a function of change in the volume of the unit cell, calculated using GGA, GGA + U, and G0W0 approaches.

Image of FIG. 4.
FIG. 4.

Calculated phonon dispersion curve and density of states of YN in rock salt structure. First columns have the phonon dispersion curves, while the right column has phonon DOS with same frequency scale.

Image of FIG. 5.
FIG. 5.

Lattice specific heat as a function of temperature of YN. Horizontal line represents the classical Dulong-Petit limit of Cp .

Image of FIG. 6.
FIG. 6.

(Color online) (a) Estimated lattice thermal conductivity as a function of temperature of YN. (b) Change in lattice thermal conductivity as a function of phonon frequencies.

Tables

Generic image for table
Table I.

Calculated lattice constant a (Å) and bulk modulus (B) of YN. Results of our calculations are presented in first two rows, followed by literature values.

Generic image for table
Table II.

Estimated direct and indirect band gaps at different regions of the dispersion spectrum using GGA coupled with a Hubbard U parameter and increasing U values. m l* and m t* represents longitudinal and transverse conduction band effective mass at the X point of the dispersion spectrum.

Generic image for table
Table III.

Calculated direct and indirect band-gaps of YN using GW approximation calculation with different self consistency steps.

Generic image for table
Table IV.

Theoretical estimates of different band-gap volume deformation potential () (in eV) for YN using different methods.

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/content/aip/journal/jap/109/7/10.1063/1.3561499
2011-04-08
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/7/10.1063/1.3561499
10.1063/1.3561499
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