High throughput first-principles calculations of bixbyite oxides for TCO applications

• Published in: Physical chemistry chemical physics : PCCP Vol. 16; no. 33; pp. 17724 - 17733
• Main Authors: Sarmadian, Nasrin, Saniz, Rolando, Partoens, Bart, Lamoen, Dirk, Volety, Kalpana, Huyberechts, Guido, Paul, Johan
• Format: Journal Article
• Language: English
• Published: England 07.09.2014
• Subjects: Conduction; Criteria; Density functional theory; Mathematical analysis; Oxides; Phase stability; Physical chemistry; Screening
• ISSN: 1463-9076; 1463-9084; 1463-9084
• DOI: 10.1039/C4CP02788D

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minim...