First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>

© Published under licence by IOP Publishing Ltd. MgSiN2semiconductor 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 d...

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Main Authors:	Chaiyawat Kaewmeechai, Yongyut Laosiritaworn, Atchara Punya Jaroenjittichai
Format:	Conference Proceeding
Published:	2018
Subjects:	Physics and Astronomy
Online Access:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85034077524&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/57882
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Institution:	Chiang Mai University

id	th-cmuir.6653943832-57882
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spelling	th-cmuir.6653943832-578822018-09-05T03:52:33Z First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf> Chaiyawat Kaewmeechai Yongyut Laosiritaworn Atchara Punya Jaroenjittichai Physics and Astronomy © Published under licence by IOP Publishing Ltd. MgSiN2semiconductor 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 (Cv) of MgSiN2by using the density-functional perturbation theory (DFPT) as implemented in ABINIT. We found that the phonons and thermal properties of MgSiN2have similar properties to those of ZnSiN2and Cvof MgSiN2are in agreement with the available experimental results. 2018-09-05T03:52:33Z 2018-09-05T03:52:33Z 2017-10-20 Conference Proceeding 17426596 17426588 2-s2.0-85034077524 10.1088/1742-6596/901/1/012031 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85034077524&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/57882
institution	Chiang Mai University
building	Chiang Mai University Library
country	Thailand
collection	CMU Intellectual Repository
topic	Physics and Astronomy
spellingShingle	Physics and Astronomy Chaiyawat Kaewmeechai Yongyut Laosiritaworn Atchara Punya Jaroenjittichai First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>
description	© Published under licence by IOP Publishing Ltd. MgSiN2semiconductor 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 (Cv) of MgSiN2by using the density-functional perturbation theory (DFPT) as implemented in ABINIT. We found that the phonons and thermal properties of MgSiN2have similar properties to those of ZnSiN2and Cvof MgSiN2are in agreement with the available experimental results.
format	Conference Proceeding
author	Chaiyawat Kaewmeechai Yongyut Laosiritaworn Atchara Punya Jaroenjittichai
author_facet	Chaiyawat Kaewmeechai Yongyut Laosiritaworn Atchara Punya Jaroenjittichai
author_sort	Chaiyawat Kaewmeechai
title	First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>
title_short	First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>
title_full	First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>
title_fullStr	First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>
title_full_unstemmed	First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>
title_sort	first-principles calculations of zone center phonons and related thermal properties of mgsin<inf>2</inf>
publishDate	2018
url	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85034077524&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/57882
_version_	1681424961488551936

First-principles calculations of zone center phonons and related thermal properties of MgSiN<inf>2</inf>

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