教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:An ab initio approach to determining the parameters of the model hamiltonian H
學年84
學期2
出版(發表)日期1996/03/01
作品名稱An ab initio approach to determining the parameters of the model hamiltonian H
作品名稱(其他語言)
著者Fu, R.; Li, Ming-hsien; Payne, M. C.
單位淡江大學物理學系
出版者Bristol, England : IOP Publishing
著錄名稱、卷期、頁數Journal of physics. Condensed matter : an Institute of Physics journal 8(15), pp.2539
摘要By means of ab initio total-energy pseudopotential calculations, the parameters of the model Hamiltonian for are determined. The structural parameters of the ground state are obtained by relaxing the positions of the atoms and determining the lowest energy states for different lattice constants. The results are in agreement with experiments. Then, applying constraints to the system, we calculate the cohesive energies of dimerization for various dimerized displacements. Comparing these cohesive energies with those given by the model Hamiltonian, we determine the effective interaction strengths of the model Hamiltonian. With the above-mentioned parameters, the localized states of solitons are calculated. We find six localized soliton modes, three with odd parity and three with even parity. The former and the latter are, respectively, qualitatively consistent with the Raman and infrared spectra of the material.
關鍵字
語言英文
ISSN0953-8984
期刊性質國外
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產學合作
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審稿制度
國別英國
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