Towards a Mechanism Underlying the Stability of the Tetragonal CuO Phase: Comparison with NiO and CoO by Hybrid Density Functional Calculation
WANG Fang-Fang1,2, WEI Peng-Yue2, DING Xue-Yong3, XING Xian-Ran1, CHEN Xing-Qiu2**
1Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 110083 2Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 3School of Materials and Metallurgy, Northeastern University, Shenyang 110004
Abstract：By means of hybrid density functional theory, we interpret the stability mechanism of the tetragonal CuO phase, which was synthesized using the pulsed laser deposition. The orbital ordering resulted from the crystal field splitting is found to be favorable for the d9 electronic configuration of the Cu2+ ion, yielding two possible metastable tetragonal phases (c/a < 1 and c/a > 1) of CuO. A detailed comparison is also performed with the ideal rock-salt compounds CoO and NiO.
. [J]. 中国物理快报, 2014, 31(2): 27402-027402.
WANG Fang-Fang, WEI Peng-Yue, DING Xue-Yong, XING Xian-Ran, CHEN Xing-Qiu. Towards a Mechanism Underlying the Stability of the Tetragonal CuO Phase: Comparison with NiO and CoO by Hybrid Density Functional Calculation. Chin. Phys. Lett., 2014, 31(2): 27402-027402.
2014, Vol. 31 
