论文标题
六角硼硝化硼（H-BN）的准确基态电子和相关特性
Accurate Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN)
论文作者
论文摘要
我们介绍了基态电子及相关特性（HEX-BN）的基态电子和相关特性的自我一致密度功能理论（DFT）。我们使用了局部密度近似（LDA）电位和原子轨道（LCAO）形式的线性组合。我们严格地实施了Bagayoko，Zhao和Williams（BZW）方法，这是Ekuma和Franklin（BZW-EF）增强的。该方法可确保对能量的广义最小化，这远远超出了使用单个基集的自洽性迭代所能获得的。该方法以可验证的方式导致材料的基态，而无需使用过度完整的基集。因此，根据第二个DFT定理，我们的结果具有DFT的完整，物理内容。我们报告了基态条带结构，带隙，状态的总和和部分密度，以及电子和孔有效质量。我们计算出的间接带隙为4.37 eV（以室温实验晶格常数获得），与测量值4.3 eV一致。价带的最大值略微位于k点的左侧，而传导带的最小值为M点。我们计算出的价值总宽度以及状态的总和和部分密度与相应的实验发现一致。
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. We rigorously implemented the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The method ensures a generalized minimization of the energy that is far beyond what can be obtained with self-consistency iterations using a single basis set. The method leads to the ground state of the material, in a verifiable manner, without employing over-complete basis sets. Consequently, our results possess the full, physical content of DFT, as per the second DFT theorem. We report the ground state band structure, band gap, total and partial densities of states, and electron and hole effective masses. Our calculated, indirect band gap of 4.37 eV,obtained with room temperature experimental lattice constant, is in agreement with the measured value of 4.3 eV. The valence band maximum is slightly to the left of the K point, while the conduction band minimum is at the M point. Our calculated total width of the valence and total and partial densities of states are in agreement with corresponding, experimental findings.
