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 f...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 do 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.展开更多
基金Supported by the Hundred Talents Project of the Chinese Academy of Sciences, the National Natural Science Foundation of China under Grant Nos 51074151 and 51174188, and the Computational Resources in Vienna Scientific Clusters and Beijing Supercomputing Center of CAS (including its Shenyang Branch).
文摘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 do 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.