[1]李 新,欧阳楚英*.第一性原理声子色散曲线计算误差评估——1维原子链模型[J].江西师范大学学报(自然科学版),2018,(01):57-61.[doi:10.16357/j.cnki.issn1000-5862.2018.01.10]
　LI Xin,OUYANG Chuying*.The Evaluation of the Accuracy of the Phonon Dispersion Curve from First Principles Calculations——One Dimensional Atomic Chain Model[J].Journal of Jiangxi Normal University:Natural Science Edition,2018,(01):57-61.[doi:10.16357/j.cnki.issn1000-5862.2018.01.10]
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第一性原理声子色散曲线计算误差评估——1维原子链模型()
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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:
2018年01期
页码:
57-61
栏目:
物理学
出版日期:
2018-02-20

文章信息/Info

Title:
The Evaluation of the Accuracy of the Phonon Dispersion Curve from First Principles Calculations——One Dimensional Atomic Chain Model
文章编号:
1000-5862(2018)01-0057-05
作者:
李 新; 欧阳楚英*
江西师范大学物理与通信电子学院计算材料物理实验室,江西 南昌 330022
Author(s):
LI Xin; OUYANG Chuying*
College of Physics and Communication Electronics,Laboratory of Computational Materials Physics,Jiangxi Normal University,Nanchang Jiangxi 330022,China
关键词:
晶格振动;  声子色散曲线;  热力学量
Keywords:
lattice vibration;  phonon dispersion curve;  thermodynamic quantities
分类号:
TB 383
DOI:
10.16357/j.cnki.issn1000-5862.2018.01.10
文献标志码:
A
摘要:
声子色散曲线的计算是研究固体材料晶格振动动力学的重要内容.由于边界条件的影响,声子频率的计算在布里渊区边界会产生一定误差.以1维原子链模型在简谐近似条件下的声子色散关系的解析解为参照,对第一性原理方法计算的声子色散曲线进行评估,重点考察布里渊区边界声子频率的误差,进而对色散关系、热力学参量等的计算误差进行分析.研究结果表明:基于密度泛函理论计算的晶格动力学具有较好的可信度.
Abstract:
Calculation of the phonon dispersion curve is one important challenge in the study of the lattice vibration dynamics of solid state materials.Due to the influence of the boundary conditions,some errors will be produced at the boundary of the Brillouin Zone when the phonon frequency is calculated.In the study,the analytic solution of the phonon dispersion relation of one dimensional atomic chain is obtained under the harmonic approximation.Using this analytic solution as a reference,the accuracy of the phonon dispersion curve obtained from first principles calculations is evaluated,and specific attention is paid to the phonon frequencies at the Brillouin Zone boundary.Finally,the accuracy of the dispersion relation and the thermodynamically quantities are evaluated.These results confirm that the lattice dynamics calculation with density functional theory is reliable.

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备注/Memo

备注/Memo:
收稿日期:2017-12-02
基金项目:国家自然科学基金(11564016,11664012)和江西省自然科学基金(20133ACB21010)资助项目.
通信作者:欧阳楚英(1976-),男,江西吉安人,教授,博士,主要从事锂离子电池材料方面的研究.E-mail:cyouyang@jxnu.edu.cn
更新日期/Last Update: 2018-02-20