Nonorthogonal tight-binding Hamiltonians for defects and interfaces in silicon
Nonorthogonal tight-binding Hamiltonians for defects and interfaces in silicon
复制标题
硅中缺陷和界面的非正交紧束缚哈密顿量
DOI：
10.1103/physrevb.56.10488
复制
发表时间：
1997
影响因子：
3.7
通讯作者：
E. Kaxiras
中科院分区：
文献类型：
--
作者：
N. Bernstein;E. Kaxiras
一个计算效率高，物理上准确的方法是理想的模拟固态现象，必须模拟大型原子系统。为此，我们提出了一个非正交紧束缚模型的哈密顿量的基础上扩展的H“cuckel方法。现有的参数化测试这种类型的模型哈密顿几何形状，包括一些低能量的晶体结构，点缺陷，和表面揭示了重要的缺点。我们开发了一种改进的参数化和测试广泛的晶体缺陷和表面，和非晶样品。我们的模型是非常适合捕捉晶体，有缺陷的晶体，和非晶硅的能量。
A computationally efficient and physically accurate method is desirable for simulation of solid-state phenomena that must be modeled by large atomic systems. To this end we present a nonorthogonal tight-binding model Hamiltonian based on the extended H\"uckel approach. Tests of existing parametrizations of this type of model Hamiltonian on geometries including some low-energy crystal structures, point defects, and surfaces reveal important shortcomings. We develop an improved parametrization and test it extensively on a wide range of crystalline defects and surfaces, and an amorphous sample. Our model is well suited to capture the energetics of crystalline, defective crystalline, and amorphous silicon.