Localized Basis Set Density Functional Theory Study:The calculation of Spin Density and Atomic Charge of LaMnO3
碩士 === 國立臺灣大學 === 物理研究所 === 94 === The spin and charge densities of ABO3(A=La，B=Mn) with a cubic unit cell has been studied using periodic boundary condition and localized basis sets. The calculation method performed through this work is density functional theory (DFT) with the functional BLYP. We...
| Main Authors: | , |
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2006
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| Online Access: | http://ndltd.ncl.edu.tw/handle/58486307550956553687 |