To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD simulation, the Tersoff potential, the Stillinger and Weber (SW) potential, the environment-dependent interatomic (EDI) potential, the charge optimized many-body (COMB) potential, and the modified embedded-atom (MEAM) potential have been also employed for comparison. The crystal lattice of simulated silicon system is identified by calculating the distribution functions of the distances between the atoms and the angles between the lines linking an atom with its nearest neighbors. The results are also compared with the perfect silicon crystal. The crystal lattice, the crystallization temperature, and elastic constants have been calculated from MD simulations using above potentials. The results show that the systems with modified Tersoff, SW, EDI, COMB, and MEAM potentials could not exhibit the diamond structure and only the DL potential gives diamond lattice. The ground state for DL potential is the wurtzite structure, and the metastable state formed during rapid cooling is the cubic diamond structure. The physical parameters obtained from the simulation with DL potential are in agreement with the experiment results. This work indicated that only DL potential is valid for MD simulation of silicon crystal among above various potentials.
Stability of the Period-Doubled Core of the 90-degree Partial in Silicon
在最近的一封信[N。Lehto和S. Oberg，Phys. Rev. Lett. 80，5568（1998）]，Lehto和Oberg研究了应变场对硅中90度部分位错的核心结构的影响，特别是在理论模拟中选择超晶胞周期性边界条件的影响。我们发现，他们的结果为两种结构之间的相对稳定性是不一致的细胞大小收敛紧束缚总能量（TBTE）的计算，这表明DP核心是更稳定的，无论选择的边界条件。此外，我们认为，这种分歧是由于他们使用的基廷潜力。
Spin-Dependent Recombination between Phosphorus Donors in Silicon and Si/SiO2 Interface States Investigated with Pulsed Electrically Detected Electron Double Resonance
Rippled area formed by surface plasmon polaritons upon femtosecond laser double-pulse irradiation of silicon: the role of carrier generation and relaxation processes
Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We find new lowest-energy structures for several defects: the triple-oxygen defect, {3O}, triple oxygen with a nitrogen atom, {N, 3O}, triple nitrogen with an oxygen atom, {3N,O}, double hydrogen and an oxygen atom, {2H,O}, double hydrogen and oxygen atoms, {2H,2O} and four hydrogen/nitrogen/oxygen complexes, {H,N,O}, {2H,N,O}, {H,2N,O} and {H,N,2O}. We find t…
Ultrafast Energy Absorption in Silicon Controlled by Two-Color Double Pulses
The University of Tokyo（东京大学）；National Institutes for Quantum Science and Technology（量子科学技术研究机构）；National Institute of Advanced Industrial Science and Technology（产业技术综合研究所）
