Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python,Computer Physics Communications

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Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python
Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-03-09 , DOI: 10.1016/j.cpc.2021.107946
Marco Arrigoni , Georg K.H. Madsen

Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact, first-principles calculations based on density functional theory (DFT) and the supercell approach have become a standard tool for the study of point defects in solids. However, in the dilute limit, of most interest for the design of novel semiconductor materials, the “raw“ DFT calculations require an extensive post-processing. Spinney is an open-source Python package developed with the aim of processing first-principles calculations to obtain several quantities of interest, such as the chemical potential limits that assure the thermodynamic stability of the defect-laden system, defect charge transition levels, defect formation energies, including electrostatic corrections for finite-size effects, and defect and carrier concentrations. In this paper we demonstrate the capabilities of the Spinney code using c-BN, GaN:Mg, TiO $_{2}$ and ZnO as examples.

Program summary

Program Title: Spinney

CPC Library link to program files: https://doi.org/10.17632/2xp4ddwmgx.1

Developer’s repository link: https://gitlab.com/Marrigoni/spinney

Code Ocean capsule: https://codeocean.com/capsule/4970623

Licensing provisions: MIT

Programming language: Python 3

External libraries: NumPy [1], SciPy [2], Pandas [3], Matplotlib [4], ASE [5]

Nature of problem: Post-processing of first-principles calculations in order to obtain important properties of defect laden systems in the dilute-limit: chemical potential values ensuring thermodynamic stability, thermodynamic charge transition levels, defect formation energies and corrections thereof using state-of-the-art corrections schemes for electrostatic finite-size effects, equilibrium defect and carriers concentrations.

Solution method: Flexible low-level interface for allowing the post-processing of the raw fist-principles data provided by any computer code. High-level interface for parsing and post-processing the first-principles data produced by the popular computer codes VASP and WIEN2k.

Additional comments including restrictions and unusual features: An extensive documentation is available at: https://spinney.readthedocs.io

中文翻译：

Spinney：使用Python在半导体中点缺陷的第一性原理计算的后处理

了解和预测半导体和绝缘体中点缺陷的热力学性质将极大地有助于新颖材料的设计并允许调整现有材料的性质。实际上，基于密度泛函理论（DFT）和超级单元方法的第一性原理计算已成为研究固体中点缺陷的标准工具。然而，在稀薄的极限中，对于新型半导体材料的设计最为关注的是，“原始” DFT计算需要大量的后处理。斯皮尼是一个开源Python软件包，旨在处理第一性原理计算以获取多个感兴趣的量，例如确保潜在缺陷系统的热力学稳定性的化学势限，缺陷电荷跃迁水平，缺陷形成能，包括针对有限尺寸效应的静电校正以及缺陷和载流子浓度。在本文中，我们演示了使用c-BN，GaN：Mg，TiO的Spinney代码的功能 $_{2个}$ 以ZnO为例。