Ab initio calculation of phonon spectra for graphite, BN, and BC2N sheets.
Ab initio calculation of phonon spectra for graphite, BN, and BC2N sheets.
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DOI：
10.1103/physrevb.52.14971
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发表时间：
1995-11
期刊：
影响因子：
--
通讯作者：
Y. Miyamoto;M. Cohen;S. Louie
中科院分区：
文献类型：
--
作者：
Y. Miyamoto;M. Cohen;S. Louie
计算和研究了碳、BN和BC{sub 2}N石墨片的声子谱。动力学矩阵的构造力常数进行超细胞赫尔曼-费曼力计算的局部密度近似的框架内。计算的声子色散的BC{sub 2}N片被发现是类似的石墨和BN片的叠加。讨论了计算的BC{sub 2}N片声子模与石墨和BN片声子模之间的几何关系。
Phonon spectra for graphitic sheets of carbon, BN, and BC{sub 2}N are computed and studied. The dynamical matrices are constructed from force constants obtained by performing supercell Hellmann-Feynman force calculations within the framework of the local-density approximation. The calculated phonon dispersions of the BC{sub 2}N sheet are found to be similar to a superposition of those of graphite and BN sheets. Geometrical relations between the calculated phonon modes of the BC{sub 2}N sheet and those of graphite and BN sheets are discussed.