Wannier functions of magnetic atoms in nanojunctions and bulk materials
碩士 === 國立交通大學 === 電子物理系所 === 102 === In this thesis, we have applied the maximally localized Wannier function approach[Wannier90] to a density function theory based first principle code[Quantum espresso]. In order to understand the behavior of magnetic atom in different environment, we calculate thr...
| Main Authors: | , |
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2014
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| Online Access: | http://ndltd.ncl.edu.tw/handle/hms6r2 |
| Summary: | 碩士 === 國立交通大學 === 電子物理系所 === 102 === In this thesis, we have applied the maximally localized Wannier function approach[Wannier90] to a density function theory based first principle code[Quantum espresso]. In order to understand the behavior of magnetic atom in different environment, we calculate three different systems which are isolated atom system, CuCoCu nanojunction system and Co doped in Cu bulk system. We found that magnetic properties, PDOS and Maximally localized Wannier functions will be varied depends on the symmetry between the magnetic d orbital and nearest atoms around it. We also found spreads of MLWF will be changed depending on distance between MLWF and nearest atoms around it and spreads also depends on spin if it is a spin polarized case.
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