Theoretical investigation to thermal equilibrium concentration of point defect through first-principles calculation
Theoretical investigation to thermal equilibrium concentration of point defect through first-principles calculation
复制标题
通过第一性原理计算对点缺陷热平衡浓度进行理论研究
DOI：
10.1016/j.stam.2007.09.004
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发表时间：
2007
影响因子：
5.5
通讯作者：
A. Kuwabara
中科院分区：
文献类型：
--
作者：
A. Kuwabara
基于密度泛函理论的第一性原理计算使我们能够通过计算缺陷的形成能来量化点缺陷的热平衡浓度。为了知道形成能，我们需要三个参数：缺陷系统和完美系统之间的能量差、本构原子的化学势和费米能级。能量差是根据“超胞法”计算得到的。具有带电缺陷的超级电池的能量应通过适当的方式（例如静电势对齐）进行校正。化学势和费米能级可以根据相平衡和电荷中性的条件确定。
First-principles calculations based on density functional theory enable us to quantify the thermal equilibrium concentration of a point defect through calculating the formation energy of the defect. In order to know the formation energy, we need three parameters: the energy difference between defective and perfect systems, chemical potential of constitutive atoms and Fermi level. The energy difference is obtained from calculations based on" supercell method". The energy of a supercell with a charged defect should be corrected by an appropriate way such as alignment of electrostatic potential. The chemical potential and Fermi level can be fixed from conditions of phase equilibrium and charge neutrality.
影响因子：
3.3
作者：
A. Kuwabara;I. Tanaka
通讯作者：
A. Kuwabara;I. Tanaka