Total energy, lattice dynamics, and structural phase transitions in silicon by the orthogonalized linear combination of atomic orbitals method.
Total energy, lattice dynamics, and structural phase transitions in silicon by the orthogonalized linear combination of atomic orbitals method.
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通过原子轨道正交线性组合法研究硅中的总能量、晶格动力学和结构相变。
DOI：
10.1103/physrevb.41.12162
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发表时间：
1990
期刊：
影响因子：
--
通讯作者：
Ching
中科院分区：
文献类型：
--
作者：
Zandiehnadem;Ching
通过对10种不同相Si的实验，证明了原子轨道自洽正交线性组合方法在局域密度近似下的准确性。研究了电子性质、总能量和可能的结构相变。计算了金刚石结构Si的静态性质，包括平衡晶格常数、体模量和体模量的压力导数，以及区域中心\ensuremath{\Gamma}和布里渊区边缘X点的几个选择性声子的晶格动力学性质。此外，我们沿[111]方向评估了金刚石结构Si的内部应变参数。我们的计算结果与实测值和赝势计算结果吻合得很好。
We demonstrate the accuracy of the self-consistent orthogonalized linear combination of atomic orbitals method within the local-density approximation by applying it to ten different phases of Si. The electronic properties, total energies, and possible structural phase transitions are studied. Also calculated are the static properties of the diamond-structure Si including the equilibrium lattice constant, bulk modulus, and the pressure derivative of the bulk modulus along with the lattice dynamical properties of a few selective phonons at the zone-center \ensuremath{\Gamma} and the edge X points of the Brillouin zone. Furthermore, we have evaluated the internal strain parameter of the diamond-structure Si along the [111] direction. The results of our calculations are in very good agreement with the measured values and the results of the pseudopotential calculations.