缺陷形成能

手动缺陷计算

• 带电点缺陷的形成能（手动方法）- 费米维基

• Formation energies of charged defects - manual workflow

• 缺陷形成能 - SCM

程序缺陷计算

• pyvaspflow

          Defect-Formation-Calculation

• DASPHuang M, Zheng Z, Dai Z, et al. DASP: Defect and dopant ab-initio simulation package[J]. Journal of Semiconductors, 2022, 43(4): 042101. 被引41

• SpinneyCullen G, Koch-Janusz M, Reiter T. Spinney: a form library for helicity spinors[J]. Computer Physics Communications, 2011, 182(11): 2368-2387. 被引114

• PyCDTBroberg D, Medasani B, Zimmermann N E R, et al. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators[J]. Computer Physics Communications, 2018, 226: 165-179. 被引195

• pydefectKumagai Y, Tsunoda N, Takahashi A, et al. Insights into oxygen vacancies from high-throughput first-principles calculations[J]. Physical Review Materials, 2021, 5(12): 123803. 被引38

• CoFFEENaik M H, Jain M. CoFFEE: corrections for formation energy and eigenvalues for charged defect simulations[J]. Computer Physics Communications, 2018, 226: 114-126. 被引66

• pylada-defectsGoyal A, Gorai P, Peng H, et al. A computational framework for automation of point defect calculations[J]. Computational Materials Science, 2017, 130: 1-9. 被引191

• PyDEFStoliaroff A, Jobic S, Latouche C. PyDEF 2.0: an easy to use post‐treatment software for publishable charts featuring a graphical user interface[J]. Journal of Computational Chemistry, 2018, 39(26): 2251-2261. 被引36 Péan E, Vidal J, Jobic S, et al. Presentation of the PyDEF post-treatment Python software to compute publishable charts for defect energy formation[J]. Chemical Physics Letters, 2017, 671: 124-130. 被引46

• PyDIIDing H, Medasani B, Chen W, et al. PyDII: a python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds[J]. Computer Physics Communications, 2015, 193: 118-123. 被引26

• DOPEDS. R. Kavanagh et al. doped: Python toolkit for robust and repeatable charged defect supercell calculations. Journal of Open Source Software 9 (96), 6433, 2024

• qdef2dFramework for first-principles calculations of charged dopants and defects in 2D materials

• pymatgen-analysis-defects

          半导体中带电点缺陷和缺陷能级的计算

• AiiDA-defectsMuy S, Johnston C, Marzari N. AiiDA-defects: An automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials[J]. Electronic Structure, 2023, 5(2): 024009. 被引7

• Charge-Defect-Analysis

其他相关程序

• DefAPNeilson W D, Murphy S T. DefAP: A Python code for the analysis of point defects in crystalline solids[J]. Computational Materials Science, 2022, 210: 111434. 被引8

• CPLAP

• ShakeNBreak

• sxdefectalign

          bzip2 -d sxdefectalign.bz2 && chmod +x sxdefectalign && ./sxdefectalign XXX

• Trap-Limited Conversion Efficiency

• VTAnDeM