Pressure dependence of the structure and electronic properties of Sr3Ir2O7 / Donnerer C.,Feng Z.,Vale J. G.,Andreev S. N.,Solovyev I. V.,Hunter E. C.,Hanfland M.,Perry R. S.,Ronnow H. M.,McMahon M. I.,Mazurenko V. V.,McMorrow D. F. // PHYSICAL REVIEW B. - 2016. - V. 93, l. 17.

ISSN/EISSN:

2469-9950 / 2469-9969

Type:

Article

Abstract:

We study the structural evolution of Sr3Ir2O7 as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from tetragonal to monoclinic symmetry and accompanied by a 4\% volume collapse. Rietveld refinement of the high-pressure phase reveals a novel modification of the Ruddlesden-Popper structure, which adopts an altered stacking sequence of the perovskite bilayers. As the positions of the oxygen atoms could not be reliably refined from the data, we use density functional theory (local-density approximation+U+spin orbit) to optimize the crystal structure and to elucidate the electronic and magnetic properties of Sr3Ir2O7 at high pressure. In the low-pressure tetragonal phase, we find that the in-plane rotation of the IrO6 octahedra increases with pressure. The calculations further indicate that a bandwidth-driven insulator-metal transition occurs at similar to 20 GPa, along with a quenching of the magnetic moment. In the high-pressure monoclinic phase, structural optimization resulted in complex tilting and rotation of the oxygen octahedra and strongly overlapping t(2g) and e(g) bands. The t(2g) bandwidth renders both the spin-orbit coupling and electronic correlations ineffectual in opening an electronic gap, resulting in a robust metallic state for the high-pressure phase of Sr3Ir2O7.

Author keywords:

CRYSTAL-STRUCTURE; METAL

DOI:

10.1103/PhysRevB.93.174118

Web of Science ID:

ISI:000376908500001

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	MAY 31
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	174118
EISSN	2469-9969
Keywords-Plus	CRYSTAL-STRUCTURE; METAL
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Solovyev, Igor/B-1320-2010 Mazurenko, Vladimir/P-9241-2017 Andreev, Sergei/F-2660-2017 McMorrow, Desmond/C-2655-2008 McMahon, Malcolm/D-9765-2012
ORCID-Numbers	Solovyev, Igor/0000-0002-2010-9877 McMorrow, Desmond/0000-0002-4947-7788
Funding-Acknowledgement	UK Engineering and Physical Sciences Research Council {[}EP/J016713/1]; Swiss National Science Foundation; Sinergia network Mott Physics Beyond the Heisenberg Model; Russian Science Foundation {[}14-12-00306]
Funding-Text	This work is supported by the UK Engineering and Physical Sciences Research Council, Grant No. EP/J016713/1. H.M.R. acknowledges support from the Swiss National Science Foundation and its Sinergia network Mott Physics Beyond the Heisenberg Model. The work of I.V.S. and V.V.M. is supported by the grant program of the Russian Science Foundation, Grant No. 14-12-00306. We would like to thank D. Daisenberger, A. Kleppe and H. Wilhelm from beamline I15, Diamond Light Source, for technical support.
Number-of-Cited-References	33
Usage-Count-Last-180-days	6
Usage-Count-Since-2013	36
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	DN2QQ