期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 141, 期 15, 页码 6310-6317出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.9b00569
关键词
-
资金
- Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC05-00OR22725]
- National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
The negative thermal expansion (NTE) in CuO is explained via electron-transfer-driven superexchange interaction. The elusive connection between the spin-lattice coupling and NTE of CuO is investigated by neutron scattering and principal strain axes analysis. The density functional theory calculations show as the temperature decreases, the continuously increasing electron transfer accounts for enhancing the superexchange interaction along [10 (1) over bar], the principal NTE direction. It is further rationalized that only when the interaction along [10 (1) over bar] is preferably enhanced to a certain level compared to the other competing antiferromagnetic exchange pathways can the corresponding NTE occur. Outcomes from this work have implications for controlling the thermal expansion through superexchange interaction, via, for example, optical manipulation, electron or hole doping, etc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据