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小木蟲論壇-學(xué)術(shù)科研互動平臺 » 計算模擬區(qū) » 第一性原理 » MS » 磁性計算
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貝芷苡銅蟲 (小有名氣)
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[求助]
磁性計算
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the picture shows the calculated local density of states (LDOS) for the carbon dopant and the neighboring Zn atoms. Strong coupling between the carbon s and p orbitals and the s orbital of Zn can be seen. The interaction causes the carbon 2s orbital around 9 eV and the carbon 2p orbital near 2.3 eV to split. The spin-up bands are fully occupied while the spin-down bands are partially filled, resulting in a magnetic moment of 2.02B per carbon dopant. The magnetic moment is mainly contributed by the carbon p orbitals (0.85B), while each of the neighboring Zn atoms and second nearest neighboring oxygen atoms also contribute a small part (0.11B and 0.05B, respectively), suggesting the Zn-C system as the origin of magnetism in C-doped ZnO. The estimated formation energy of the CO defect is 5.3 eV, with respect to bulk ZnO and an isolated carbon atom. Similar calculations on carbon substitution for Zn and interstitial carbon showed that they do not result in magnetism 紅字部分中的數(shù)據(jù)值怎么得來的？ 3.jpg |
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