...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Chemical Physics Letters >Presentation of the PyDEF post-treatment Python software to compute publishable charts for defect energy formation
【24h】

Presentation of the PyDEF post-treatment Python software to compute publishable charts for defect energy formation

机译：介绍Pydef Python软件的Python软件，以计算可缺陷能量形成的可发布图表

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In this paper we present a new software, Python for Defect Energy Formation (PyDEF), especially dedicated to the calculation of defect formation energy including its various corrections as developed by the theoretical community through the years. This program offers an intuitive graphical user interface which allows one to easily compute the corrected formation energy of any defect using theoretical calculation results. PyDEF is particularly suited for semiconductor materials as it includes finite size error corrections due to spurious intercell interactions as it is able to plot the formation energy of the different charge states and to determine the more stable ones as a function of the Fermi energy. Moreover PyDEF is able to plot Density Of States (DOS) with various parameters such as the projection on atoms or atomic species allowing a more comprehensive representation of defect-related electronic states. This software is developed in such a way that even non specialist or coder can use it and easily and quickly obtain reliable results. (C) 2017 Elsevier B.V. All rights reserved.
机译：在本文中，我们提出了一种新的软件，用于缺陷能量形成（Pydef），特别是致力于计算缺陷形成能量，包括在多年来由理论社区开发的各种校正。该程序提供了直观的图形用户界面，允许一个人使用理论计算结果轻松计算任何缺陷的校正的形成能量。 Pydef特别适用于半导体材料，因为它包括由于杂散的Intercell相互作用而具有有限尺寸的误差校正，因为它能够绘制不同电荷状态的形成能量并确定作为费米能量的函数更稳定的误差校正。此外，PyDEF能够用各种参数（例如原子或原子物种）的各种参数绘制状态（DOS）的密度，允许更全面地表示缺陷相关的电子状态。该软件的开发方式是这样的，即即使是非专家或编码器也可以使用它，并且容易，并轻松获得可靠的结果。 （c）2017 Elsevier B.v.保留所有权利。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号