期刊名称：Lecture Notes in Engineering and Computer Science
印刷版ISSN：2078-0958
电子版ISSN：2078-0966
出版年度：2018
卷号：2235&2236
页码：252-256
出版社：Newswood and International Association of Engineers
摘要：We investigated temperature dependent phonon
and other associated properties of the Mg-IV-N2 compounds,
i.e high frequency (ε
∞) and static (ε
0
) dielectric constants,
Helmholtz free energy (∆F), internal energy (∆E), entropy
(∆S), and specific heat capacity at constant volume (cv). The
phonons properties were calculated using the norm-conserving
pseudopotential plane-wave method under the framework of
density functional perturbation theory (DFPT) and localdensity
approximation (LDA). The results of the phonons show
good agreement with the previous investigation on Mg-IVN2
and Zn-IV-N2 compounds. In details, we found that the
phonon frequency increases with increasing atomic number
(Z) of group-IV as expected. In addition, the resulting of
thermodynamic properties of MgSnN2 is the first theoretical
prediction and the result of MgSiN2 is also consistent with
experiments. Moreover, specific heat capacity of Mg-IV-N2
compounds is approximately larger than that of the III-N by a
factor of two, which implies higher capability in heat tolerance.
However, dielectric constants of Mg-IV-N2 are consistent to
III-N, which reveal the similar response ability on electric
field. From these results, Mg-IV-N2 compounds infer themselves
promising semiconductor candidates with thermal fluctuation
sustainability for optoelectronic devices in the near future.
