[1]周明林,商信华.立方ScN、GaN的结构和高温热力学性质的第一性原理研究[J].江西师范大学学报(自然科学版),2012,(01):92-94.
 ZHOU Ming-lin.The First-Principles Study for Structural and Finite Thermodynamic Properties of GaN and ScN[J].,2012,(01):92-94.
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立方ScN、GaN的结构和高温热力学性质的第一性原理研究()
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《江西师范大学学报》(自然科学版)[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2012年01期
页码:
92-94
栏目:
出版日期:
2012-01-01

文章信息/Info

Title:
The First-Principles Study for Structural and Finite Thermodynamic Properties of GaN and ScN
作者:
周明林;商信华
信阳农业高等专科学校计算机科学系, 河南 信阳 464000
Author(s):
ZHOU Ming-lin
关键词:
ScN和GaN 结构性质 热力学性质 第一性原理
Keywords:
GaN and ScN structural properties thermodynamic properties first-principles
分类号:
O 626.4
文献标志码:
A
摘要:
通过第一性原理计算了ScN和GaN立方氯化钠相的结构、声子及高温热力学性质; 并采用超胞方法计算声子态密度, 通过准谐近似计算得到了ScN和GaN的热膨胀系数、热熔及熵值随温度的变化关系, 所得结果与现有实验值符合较好.
Abstract:
The structural, phonon and finite temperature thermodynamic properties of rock salt ScN and GaN has been calculated by first-principles calculations. The supercell method is used to calculate the phonon density of states. Additionally, by the quasistatic approach, the thermal expansion efficient, heat capacity and entropy are predicted. Present results are in good agreement with the available experimental data.

参考文献/References:

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更新日期/Last Update: 1900-01-01