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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 【求助】占据态、非占据态与体系稳定性的关系
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luolijin

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[交流] 【求助】占据态、非占据态与体系稳定性的关系已有5人参与

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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1楼2010-10-29 22:26:24
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fanchen021

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bingmou(金币+1):感谢分享 2010-10-30 20:47:46
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。
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5楼2010-10-30 19:27:43
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stractor

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你把原文献的原话和图贴出来，或许大家可以解答。
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2楼2010-10-30 12:04:16
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luolijin

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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.
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3楼2010-10-30 18:56:00
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luolijin

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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.
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4楼2010-10-30 19:14:19
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