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Title: Predicting hidden bulk phases from surface phases in bilayered Sr 3Ru 2O 7

The ability to predict hidden phases under extreme conditions is not only crucial to understanding and manipulating materials but it could also lead to insight into new phenomena and novel routes to synthesize new phases. This is especially true for Ruddlesden-Popper perovskite phases that possess interesting properties ranging from superconductivity and colossal magnetoresistance to photovoltaic and catalytic activities. In particular, the physical properties of the bilayer perovskite Sr 3Ru 2O 7 at the surface are intimately tied to the rotation and tilt of the RuO 6 octahedra. In order to take advantage of the extra degree of freedom associated with tilting we have performed first principles hybrid density functional simulations of uniaxial pressure applied along the c-axis of bulk Sr 3Ru 2O 7 where we find that the octahedra become tilted, leading to two phase transitions. One is a structural transition at ~1.5 GPa, and the other is from a ferromagnetic (FM) metal to an antiferromagnetic (AFM) insulator at ~21 GPa whose AFM spin configuration is different from the AFM state near the FM ground state.
Authors:
 [1] ;  [2] ;  [2] ;  [3] ;  [2] ;  [1]
  1. Louisiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology
  2. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy
  3. Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics, and Astronomy
Publication Date:
Grant/Contract Number:
SC0012432; DMR-1504226
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Louisiana State Univ., Baton Rouge, LA (United States)
Sponsoring Org:
USDOE; National Science Foundation (NSF); Louisiana Board of Regents, Baton Rouge, LA (United States); Empire State Development-Division of Science, Technology and Innovation (NYSTAR)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Electronic properties and materials; Phase transitions and critical phenomena
OSTI Identifier:
1425369