Abstract We have calculated and analyzed the surface-state energies and wave functions in quasi-two dimensional (Q2D) organic conductors in a magnetic field parallel to the surface. Two different forms for the electron energy spectrum are used in order to obtain more information on the elementary properties of surface states in these conductors. In addition, two mathematical approaches are implemented that include the eigenvalue and eigenstate problem as well as the quantization rule. We find significant differences in calculations of the surface-state energies arising from the specific form of the energy dispersion law. This is correlated with the different conditions needed to calculate the surface-state energies, magnetic field resonant values and the surface wave functions. The calculations reveal that the value of the coordinate of the electron orbit must be different for each state in order to numerically calculate the surface energies for one energy dispersion law, but it has the same value for each state for the other energy dispersion law. This allows to determine more accurately the geometric characteristics of the electron skipping trajectories in Q2D organic conductors. The possible reasons for differences associated with implementation of two distinct energy spectra are discussed. By comparing and analyzing the results we find that, when the energy dispersion law obtained within the tight-binding approximation is used the results are more relevant and reflect the Q2D nature of the organic conductors. This might be very important for studying the unique properties of these conductors and their wider application in organic electronics.

中文翻译：

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层状有机导体中的表面态能量和波函数

摘要 我们计算并分析了准二维 (Q2D) 有机导体在平行于表面的磁场中的表面态能量和波函数。使用两种不同形式的电子能谱，以获得有关这些导体表面态基本特性的更多信息。此外，实现了两种数学方法，包括特征值和特征状态问题以及量化规则。我们发现由能量色散定律的特定形式引起的表面态能量的计算存在显着差异。这与计算表面态能量、磁场共振值和表面波函数所需的不同条件相关。计算表明，为了数值计算一种能量色散定律的表面能，每个状态的电子轨道坐标值必须不同，但对于另一种能量色散定律，每个状态的值都相同。这允许更准确地确定 Q2D 有机导体中电子跳跃轨迹的几何特征。讨论了与两种不同能谱的实现相关的差异的可能原因。通过比较和分析结果，我们发现，当使用紧束缚近似内获得的能量色散定律时，结果更相关，反映了有机导体的 Q2D 性质。