Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations, we construct a tight-binding (TB) model in the two-centre approximation for borophene and hydrogenated borophene (borophane). The Slater and Koster approach is applied to calculate the TB Hamiltonian of these systems. We obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in a nonorthogonal basis set. An anisotropic Dirac cone is found in the band structure of borophane. We derive a Dirac low-energy Hamiltonian and compare the Fermi velocities with that of graphene.

中文翻译：

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硼烷和硼烷的紧束缚模型

从简化的原子轨道线性组合方法与第一性原理计算出发，我们建立了硼苯甲酸酯和氢化硼苯甲酸酯（硼烷）的两中心近似紧密结合（TB）模型。应用Slater and Koster方法来计算这些系统的TB哈密顿量。我们获得了针对不同原子的不同轨道之间的哈密顿量和重叠矩阵元素的表达式，并在非正交基集中表示了SK系数。在硼烷的能带结构中发现了各向异性的狄拉克锥。我们推导了狄拉克低能哈密顿量，并将费米速度与石墨烯速度进行了比较。