| 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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| 引用本文： | 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(1):92-94. |
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| 作者姓名： | 周明林 商信华 |
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| 作者单位： | 信阳农业高等专科学校计算机科学系 |
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| 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.
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| 关 键 词： | ScN和GaN 结构性质 热力学性质 第一性原理 |
The First-Principles Study for Structural and Finite Thermodynamic Properties of GaN and ScN |
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| ZHOU Ming-lin,SHANG Xin-hua.The First-Principles Study for Structural and Finite Thermodynamic Properties of GaN and ScN[J].Journal of Jiangxi Normal University (Natural Sciences Edition),2012(1):92-94. |
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| Authors: | ZHOU Ming-lin SHANG Xin-hua |
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| Institution: | (Department of Computer Science,Xinyang Agricultural College,Xinyang Henan 464000,China) |
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| 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 pre-dicted.Present results are in good agreement with the available experimental data. |
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| Keywords: | GaN and ScN structural properties thermodynamic properties first-principles |
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