Chemical Control of Electronic Structure and Superconductivity in Layered Borides and Borocarbides: Understanding the Absence of Superconductivity in LixBC

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• 作者：Andrew M. Fogg ; James Meldrum ; George R. Darling ; John B. Claridge ; Matthew J. Rosseinsky
• 刊名：Journal of the American Chemical Society
• 出版年：2006
• 出版时间：August 9, 2006
• 年：2006
• 卷：128
• 期：31
• 页码：10043 - 10053
• 全文大小：506K
• 年卷期：v.128,no.31(August 9, 2006)
• ISSN：1520-5126

文摘

The synthetic search for materials related to the 39 K superconductor MgB₂ has been difficult.The most promising theoretical suggestion, hole doping of LiBC, does not lead to a new superconductor.We show here that a combination of density functional theory (DFT) calculations, materials synthesis, andstructural characterization reveals the origin of the puzzling absence of superconductivity in Li_1/2BC as asubtle change in the electronic structure driven by structural response to the introduction of holes. Thisindicates that the unique aspects of the electronic structure of MgB₂ will be demanding to replicate in othersystems.