Pressure-induced volume collapse and structural phase transitions in SrRuO{sub 3}

Journal Article · Sun Sep 15 00:00:00 EDT 2013 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2013.07.002· OSTI ID:22274088

Zhernenkov, Mikhail ^[1]; Fabbris, Gilberto ^[1]; Chmaissem, Omar ^[2]; Mitchell, J. F.; Zheng, H. ^[3]; Haskel, Daniel ^[1]

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1. Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439 (United States)
2. Department of Physics, Northern Illinois University, DeKalb, IL 60115 (United States)
3. Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (United States)

We report on the low temperature (6 K) structural properties of SrRuO{sub 3} under quasi-hydrostatic pressure studied by synchrotron X-ray powder diffraction in a diamond anvil cell. First principle calculations predict a first-order perovskite (Pv) to post-perovskite (pPv) phase transition at ∼40 GPa accompanied by a 1.9% volume collapse. Our results rule out the occurrence of a pPv phase to 54 GPa. Instead, we find a Pv to monoclinic to triclinic sequence of phase transitions. The monoclinic to triclinic phase transition at ∼38 GPa is accompanied by a 3.5% volume collapse. X-ray absorption spectroscopy indicates that this volume collapse is not accompanied by a change in Ru valence state. Our results should help guide improvements to theoretical treatments of this and other correlated d-electron systems based on density functional theory. - Graphical abstract: Unit cell volume as a function of pressure (T=6 K). Black squares and red circles correspond to Ne and He pressure media, respectively. Blue dashed lines are fit to the data before the volume collapse using a second-order Birch–Murnaghan equation of state excluding (lower curve) and including (upper curve) neutron diffraction data for the low temperature, ambient pressure volume. Dashed lines denote structural phase boundaries. Display Omitted - Highlights: • Crystal structure of SrRuO3 was studied under high pressure up to 54 GPa. • Pv to monoclinic to triclinic sequence of phase transitions was observed. • Transition to triclinic phase at ∼38 GPa is accompanied by a 3.5% volume collapse. • Volume collapse in SrRuO3 is not driven by a change in Ru valence state. • Pv-to-pPv phase transition predicted by DFT at 40 Gpa is not observed up to 54 GPa.

• OSTI ID: 22274088
• Journal Information: Journal of Solid State Chemistry, Vol. 205; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
DENSITY FUNCTIONAL METHOD
EQUATIONS OF STATE
MONOCLINIC LATTICES
NEUTRON DIFFRACTION
PEROVSKITE
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
PRESSURE RANGE MEGA PA 10-100
SYNCHROTRONS
TEMPERATURE RANGE 0065-0273 K
X-RAY DIFFRACTION
X-RAY SPECTROSCOPY