Electronic-enthalpy functional for finite systems under pressure.
Electronic-enthalpy functional for finite systems under pressure.
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压力下有限系统的电子焓函数。
DOI：
10.1103/physrevlett.94.145501
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发表时间：
2005
影响因子：
8.6
通讯作者：
N. Marzari
中科院分区：
文献类型：
--
作者：
M. Cococcioni;F. Mauri;G. Ceder;N. Marzari
我们引入了电子焓的概念，用于压力下有限系统的第一原理结构和动力学计算。允许外部压力场直接作用于通过功能 E+PV(q) 的基态最小化所研究的系统的电子结构，其中 V(q) 是由电荷等值面包围的量子体积。赫尔曼-费曼定理适用，并确保离子运动方程遵循等熵动力学。没有明确要求加压介质，但如果化学相关，可以引入环境离子或配体的涂层。我们将这种新颖的方法应用于冲击波过程中 IV 族纳米粒子的研究，强调了金刚石笼在负载下的塑性或弹性响应的显着差异，以及它们作为新型纳米结构冲击吸收材料的潜在用途。
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system studied via the ground-state minimization of the functional E+PV(q), where V(q) is the quantum volume enclosed by a charge isosurface. The Hellmann-Feynman theorem applies, and assures that the ionic equations of motion follow an isoenthalpic dynamics. No pressurizing medium is explicitly required, while coatings of environmental ions or ligands can be introduced if chemically relevant. We apply this novel approach to the study of group-IV nanoparticles during a shock wave, highlighting the significant differences in the plastic or elastic response of the diamond cage under load, and their potential use as novel nanostructured impact-absorbing materials.