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【求助】占据态、非占据态与体系稳定性的关系 已有5人参与
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| 这是一个在看文献时遇到的问题：作者在分析态密度图时，根据态密度由占据态向非占据态的转移，得出体系的稳定性增加的结论。请教各位高人，这如何理解？ |
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fanchen021
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bingmou(金币+1):感谢分享 2010-10-30 20:47:46
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bingmou(金币+1):感谢分享 2010-10-30 20:47:46
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The shift of the −0.1 eV peak to lower energy in the martensitic phase results from the enhanced Ni 3d- MnI 3d hybridization caused by a decrease in the Ni-MnI distance from 2.925˚A (austenitic) to 2.701˚A (martensitic) and is a possible reason for the stabilization of the martensitic phase. 占据态向低能区移动，这才是体系变得稳定的原因，LZ不要断章取义。 |
5楼2010-10-30 19:27:43
stractor
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2楼2010-10-30 12:04:16
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原文如下: The stabilization of the tetragonally distorted martensitic phase in Ni2MnGa has been related to the band Jahn-Teller effect, where a DOS peak at EF in the cubic phase splits into two peaks below and above EF in the tetragonal phase, resulting in a lowering of the total energy [17]. Splitting and shift of the DOS peaks just below EF have also been observed in Ni2.25Mn0.75Ga [9]. For Mn2NiGa, the differences in the total DOS near EF are interesting: a peak at −0.1 eV in the austenitic phase shifts to lower energy (−0.35 eV) and diminishes in intensity in the martensitic phase (both peaks indicated by arrows). The peak above EF at 0.35 eV (tick) does not shift but is enhanced in intensity in the martensitic phase indicating a transfer of DOS from the occupied to the unoccupied states. From the partial DOS (PDOS), it is clear that the peaks at −0.1 and −0.35 eV arise primarily due to Ni 3d and MnI 3d hybridization. The shift of the −0.1 eV peak to lower energy in the martensitic phase results from the enhanced Ni 3d- MnI 3d hybridization caused by a decrease in the Ni-MnI distance from 2.925˚A (austenitic) to 2.701˚A (martensitic) and is a possible reason for the stabilization of the martensitic phase. The DOS at EF is substantially reduced in the martensitic phase (1.29 states/eV f.u.) compared to the austenitic phase (3.39). Thus, a decrease in the electronic specific heat in the martensitic phase could be expected. 图无法上传. |
3楼2010-10-30 18:56:00
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其中重点的是这段： For Mn2NiGa, the differences in the total DOS near EF are interesting: a peak at −0.1 eV in the austenitic phase shifts to lower energy (−0.35 eV) and diminishes in intensity in the martensitic phase (both peaks indicated by arrows). The peak above EF at 0.35 eV (tick) does not shift but is enhanced in intensity in the martensitic phase indicating a transfer of DOS from the occupied to the unoccupied states. and is a possible reason for the stabilization of the martensitic phase. |
4楼2010-10-30 19:14:19
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