On the thermal expansion in MgSiN2

被引：4

作者：

Rasander, M. ^{[1
]}

Moram, M. A. ^{[2
]}

机构：

[1] Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England

[2] Univ Cambridge, Dept Phys, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 2018年 / 51卷 / 10期

基金：

英国工程与自然科学研究理事会;

关键词：

nitrides; thermal expansion; density functional theory; AUGMENTED-WAVE METHOD; MGGEN2; ALN;

D O I：

10.1088/1361-6463/aaa932

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The thermal expansion of the wide band gap semiconductor MgSiN2 has been determined using density functional calculations in combination with the quasi-harmonic approximation. We find that the thermal expansion is rather small in good agreement with previous experimental studies. However, the present calculations suggest that the thermal expansion of the system is more isotropic. Additional thermodynamic properties such as the Gruneisen parameter and the heat capacity at constant pressure have also been determined and found to be in good agreement with available experiments.

引用

页数：7

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