期刊
PHYSICAL REVIEW B
卷 103, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.103.L060504
关键词
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资金
- SERB Early Career Research Award [ECR/2018/001512]
- Department of Science and Technology, India [SR/NM/Z-07/2015]
- Advanced Photon Source, a U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357]
- Indian Institute of Science [SG/MHRD-19-0001]
- DST-SERB [SRG/2020/000153]
- MHRD STARS [STARS/APR2019/358, 156/2019]
Experimental and computational studies have revealed the presence of extremely large orbital polarization in Ni-doped Sr2CuO3, contrary to conventional theoretical expectations.
Finding large orbital polarization in Ni-based oxides has become a topic of paramount interest in recent years due to the prospect of finding superconductivity. In this work, we investigate the electronic structure of single-crystalline samples of Sr2CuO3 and Ni-doped Sr2CuO3 containing Cu/NiO4 square planar units. Our polarization-dependent x-ray absorption spectroscopy experiments reveal extremely large orbital polarization (similar to 63%) for Ni2+. Cluster calculations and ab initio calculations find that the giant orbital polarization arises due to the low-spin (S = 0) configuration with two holes in the Ni 3d(x2-y2) orbital, contrary to the expected high-spin (S = 1) state from Hund's first rule.
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