Anomalous perovskite PbRuO3 stabilized under high pressure

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	Anomalous perovskite PbRuO3 stabilized under high pressure
	Cheng, JG ; Kweon, KE ; Zhou, JS ; Alonso, JA ; Kong, PP ; Liu, Y ; Jin, CQ ; Wu, JJ ; Lin, JF ; Larregola, SA ; Yang, WG ; Shen, GY ; MacDonald, AH ; Manthiram, A ; Hwang, GS ; Goodenough, JB
刊名	PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
	2013
卷号	110 期号:50 页码:20003
ISSN号	0027-8424
通讯作者	Goodenough, JB (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA.
中文摘要	Perovskite oxides ABO(3) are important materials used as components in electronic devices. The highly compact crystal structure consists of a framework of corner-shared BO6 octahedra enclosing the A-site cations. Because of these structural features, forming a strong bond between A and B cations is highly unlikely and has not been reported in the literature. Here we report a pressure-induced first-order transition in PbRuO3 from a common orthorhombic phase (Pbnm) to an orthorhombic phase (Pbn2(1)) at 32 GPa by using synchrotron X-ray diffraction. This transition has been further verified with resistivity measurements and Raman spectra under high pressure. In contrast to most well-studied perovskites under high pressure, the Pbn2(1) phase of PbRuO3 stabilized at high pressure is a polar perovskite. More interestingly, the Pbn2(1) phase has the most distorted octahedra and a shortest Pb-Ru bond length relative to the average Pb-Ru bond length that has ever been reported in a perovskite structure. We have also simulated the behavior of the PbRuO3 perovskite under high pressure by first principles calculations. The calculated critical pressure for the phase transition and evolution of lattice parameters under pressure match the experimental results quantitatively. Our calculations also reveal that the hybridization between a Ru:t(2g) orbital and an sp hybrid on Pb increases dramatically in the Pbnm phase under pressure. This pressure-induced change destabilizes the Pbnm phase to give a phase transition to the Pbn2(1) phase where electrons in the overlapping orbitals form bonding and antibonding states along the shortest Ru-Pb direction at P > P-c.
资助信息	National Science Foundation [DMR-1122603]; Welch Foundation [F-1066, F-1535]; National Science Foundation of China; Ministry of Science and Technology in China; Energy Frontier Research in Extreme Environments (EFree); Carnegie/DOE Alliance Center (CDAC); Carnegie Institution of Washington; CDAC; University of Nevada, Las Vegas; Lawrence Livermore National Laboratory through Department of Energy (DOE)-National Nuclear Security Administration; DOE-Basic Energy Sciences; Energy Frontier Research Center; DOE [DE-SC0001057]
语种	英语
公开日期	2014-01-16
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/56783]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Cheng, JG,Kweon, KE,Zhou, JS,et al. Anomalous perovskite PbRuO3 stabilized under high pressure[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2013,110(50):20003.
APA	Cheng, JG.,Kweon, KE.,Zhou, JS.,Alonso, JA.,Kong, PP.,...&Goodenough, JB.(2013).Anomalous perovskite PbRuO3 stabilized under high pressure.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,110(50),20003.
MLA	Cheng, JG,et al."Anomalous perovskite PbRuO3 stabilized under high pressure".PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 110.50(2013):20003.