论文标题

BINPO:一种开源代码,用于计算二维电子系统的频带结构

BinPo: An open-source code to compute the band structure of two-dimensional electron systems

论文作者

Martínez, Emanuel A., Fínez, Juan I. Beltrán, Bruno, Flavio Y.

论文摘要

我们介绍了BINPO,这是一种开源Python代码,以计算二维电子系统的电子性质。它的用法集中在基于ABO $ _3 $ perovskite结构的系统上,例如Srtio $ _3 $和KTAO $ _3 $,因为它们对材料社区的影响不断增加,并且可能在SpinTronic设备中应用。 BINPO具有Schrödinger-Poisson求解器,可在平板系统中获得自洽的势能。系统的紧密结合平板哈密顿量是根据最大局部局部函数的转移积分创建的,因此比传统的紧密结合方法达到了更高的精度。可以计算带结构,能量切片和其他属性以及不同的投影和方向。可以生成模拟的高分辨率和可发布图。在BINPO中,优先考虑易用性,效率,可读性和模块化,因此变得适合以低计算成本生成可靠的电子结构模拟。与代码本身一起,我们还提供了第一原理计算,使用说明以及其广泛功能范围的详细示例的文件。我们详细介绍了代码中使用的方法,以便可以进一步利用并适应其他问题,例如添加可以加强初始代码范围的新材料和功能。

We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their increasing impact in materials community and possible applications in spintronic devices. BinPo has a Schrödinger-Poisson solver to obtain the self-consistent potential energy in a slab system. The tight binding slab Hamiltonian of the system is created from the transfer integrals in the maximally localized Wannier functions basis, thus reaching a higher accuracy than conventional tight binding methods. The band structure, energy slices, and other properties, along with different projections and orientations can be computed. High resolution and publishable figures of the simulations can be generated. In BinPo, priority has been given to ease-of-use, efficiency, readability and modularity, therefore becoming suitable to produce reliable electronic structures simulations at low computational cost. Along with the code itself, we provide files from first-principles calculations, instructions of use and detailed examples of its wide range of capabilities. We detail the approaches used in the code, so that it can be further exploited and adapted to other problems, such as adding new materials and functionalities which can strength the initial code scopes.

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