First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>
© Published under licence by IOP Publishing Ltd. MgSiN 2 semiconductor is alternative material beyond the family of III-N, which is used widely in optoelectronic devices. This work presents the calculations of the dielectric tensor, Born effective charge tensor, phonon frequencies at Γ point, phonon...
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| Main Authors: | , , |
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| Format: | Journal |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85034077524&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/43544 |
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| Institution: | Chiang Mai University |
| Summary: | © Published under licence by IOP Publishing Ltd. MgSiN 2 semiconductor is alternative material beyond the family of III-N, which is used widely in optoelectronic devices. This work presents the calculations of the dielectric tensor, Born effective charge tensor, phonon frequencies at Γ point, phonon dispersion, Helmholtz free energy (ΔF), internal energy (ΔE), entropy (ΔS) and specific heat capacity at constant volume (C v ) of MgSiN 2 by using the density-functional perturbation theory (DFPT) as implemented in ABINIT. We found that the phonons and thermal properties of MgSiN 2 have similar properties to those of ZnSiN 2 and C v of MgSiN 2 are in agreement with the available experimental results. |
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