✦ LIBER ✦

Accurate prediction of defect properties in density functional supercell calculations

✍ Scribed by Lany, Stephan; Zunger, Alex

Book ID: 120864888
Publisher: Institute of Physics
Year: 2009
Tongue: English
Weight: 521 KB
Volume: 17
Category: Article
ISSN: 0965-0393
DOI: 10.1088/0965-0393/17/8/084002

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional theory calculations o

Density functional theory calculations of defect energies using supercells

✍ Castleton, C W M; Höglund, A; Mirbt, S 📂 Article 📅 2009 🏛 Institute of Physics 🌐 English ⚖ 614 KB

Density-functional calculations of defec

Density-functional calculations of defect formation energies using supercell methods: Defects in diamond

✍ Shim, Jihye; Lee, Eok-Kyun; Lee, Y. J.; Nieminen, R. M. 📂 Article 📅 2005 🏛 The American Physical Society 🌐 English ⚖ 306 KB

Ab initio density-functional supercell c

Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC

✍ Aradi, B.; Gali, A.; Deák, P.; Lowther, J. E.; Son, N. T.; Janzén, E.; Choyke, W 📂 Article 📅 2001 🏛 The American Physical Society 🌐 English ⚖ 786 KB

Thermodynamic, alloying and defect prope

Thermodynamic, alloying and defect properties of plutonium: Density-functional calculations

✍ G. Robert; A. Pasturel; B. Siberchicot 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 389 KB

Hybrid density functional calculations o

Hybrid density functional calculations of the defect properties of ZnO:Rh and ZnO:Ir

✍ Muñoz Ramo, David; Bristowe, Paul D. 📂 Article 📅 2014 🏛 Elsevier Science 🌐 English ⚖ 488 KB

Supercell and cluster density functional

Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium

✍ C. Janke; R. Jones; J. Coutinho; S. Öberg; P.R. Briddon 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 172 KB