Phase transition of AA-stacking few-layer graphene under the uniaxial pressure
碩士 === 國立成功大學 === 物理學系碩博士班 === 100 === In this thesis, the first-principles method based on the Density Functional Theory (DFT) and the Local Density Approximation (LDA) was used. The Projector Augmented Wave Method (PAW) is employed for describing the electron-ion interaction. The structural proper...
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| Format: | Others |
| Language: | zh-TW |
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2012
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| Online Access: | http://ndltd.ncl.edu.tw/handle/76567436301041619801 |
| Summary: | 碩士 === 國立成功大學 === 物理學系碩博士班 === 100 === In this thesis, the first-principles method based on the Density Functional Theory (DFT) and the Local Density Approximation (LDA) was used. The Projector Augmented Wave Method (PAW) is employed for describing the electron-ion interaction. The structural properties and electronic structure of the AA stacked few layered graphene were studied under uniaxial pressure. The lateral equilibrium lattice constant under a uniaxial pressure was also investigated to estimate the possible experimental process.
It is found the bonding type of the carbon atoms in the AA stacked graphene was changed from sp2 to sp3 under high uniaxial pressure, whereas the sp3 bonding came back to sp2 when overcome an energy barrier. A new covalent bond was formed under these mechanical deformation and the thermal process. The electronic structure changed dramatically under uniaxial pressure and a thermal relaxation. A semimetal-insulator transition was observed for even layer AA stacked graphene.
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