Orbital orderings and optical conductivity of SrRuO3 and CaRuO3: first-principles studies

被引：20
作者：
Wang, Guang-Tao [1 ,2 ,3 ]
Zhang, Min-Ping [1 ]
Yang, Zong-Xian [1 ]
Fang, Zhong [2 ,3 ]
机构：
[1] Henan Normal Univ, Dept Phys, Xinxiang 453007, Henan, Peoples R China
[2] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
[3] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 26期
关键词：
TRANSITION-METAL OXIDES; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; TRANSPORT-PROPERTIES; SPIN FLUCTUATIONS; PSEUDOPOTENTIALS; DISTORTION; SPECTRA; STRAIN; LAMNO3;
D O I：
10.1088/0953-8984/21/26/265602
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The Jahn-Teller (JT) distortion induced orbital order and optical conductivity in SrRuO3 and CaRuO3 are investigated by first-principles calculations. The total energy and optical conductivity of all the spin ordering states of SrRuO3 and CaRuO3 are calculated in the LDA + U scheme with U-eff = 2.5 eV. The down-spin t(2g) of Ru show antiferromagnetic-like orbital order in the a-b plane. We observe a d-d transition peak at an energy of about 1.0 eV in the calculated optical conductivity and analyze the reason for it not being observed in previous experiments.
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页数：5
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