TY - JOUR
T1 - Atomic and electronic structure of domains walls in a polar metal
AU - Stone, Greg
AU - Puggioni, Danilo
AU - Lei, Shiming
AU - Gu, Mingqiang
AU - Wang, Ke
AU - Wang, Yu
AU - Ge, Jianjian
AU - Lu, Xue Zeng
AU - Mao, Zhiqiang
AU - Rondinelli, James M.
AU - Gopalan, Venkatraman
N1 - Funding Information:
G. S., S. L., and X.-Z.L. were supported by the National Science Foundation (NSF) through the Pennsylvania State University MRSEC under Award No. DMR-1420620. D.P. and J.M.R. acknowledge the Army Research Office (ARO) under Grant No. W911NF-15-1-0017 for financial support. M.G. was supported by the U.S. Department of Energy (DOE) under Grant No. DE-SC0012375. The crystal growth and characterization at Tulane is supported by the U.S. Department of Energy under EPSCoR Grant No. DE-SC0012432 with additional support from the Louisiana Board of Regents. Calculations were performed using the Extreme Science and Engineering Discovery Environment (XSEDE) and the Department of Defense (DOD) Supercomputing Resource Centers supported by the High-Performance Computing and Modernization Program of the DOD. Electron Microscopy was performed at the Materials Characterization Laboratory (MCL) at Pennsylvania State University.
Funding Information:
G. S., S. L., and X.-Z.L. were supported by the National Science Foundation (NSF) through the Pennsylvania State University MRSEC under Award No. DMR-1420620. D.P. and J.M.R. acknowledge the Army Research Office (ARO) under Grant No. W911NF-15-1-0017 for financial support. M.G. was supported by the U.S. Department of Energy (DOE) under Grant No. DE-SC0012375. The crystal growth and characterization at Tulane is supported by the U.S. Department of Energy under EPSCoR Grant No. DE-SC0012432 with additional support from the Louisiana Board of Regents. Calculations were performed using the Extreme Science and Engineering Discovery Environment (XSEDE) and the Department of Defense (DOD) Supercomputing Resource Centers supported by the High-Performance Computing and Modernization Program of the DOD. Electron Microscopy was performed at the Materials Characterization Laboratory (MCL) at Pennsylvania State University.
Publisher Copyright:
© 2019 American Physical Society.
PY - 2019/1/9
Y1 - 2019/1/9
N2 - Polar metals counterintuitively bring two well-known phenomena into coexistence, namely, bulk polar displacements, and an electronic Fermi surface giving rise to metallic conduction. However, little is known about the polar domains or domain walls in such materials. Using atomic resolution electron microscopy imaging combined with first principles density functional theory, we show that uncharged head-to-tail walls, and "charged" head-to-head and tail-to-tail walls can exist in the bulk of such crystals of polar metals Ca3Ru2O7, where both structural changes at the wall as well as electrostatic considerations define the wall nature. Significant built-in potentials of 30-170 meV are predicted at such walls.
AB - Polar metals counterintuitively bring two well-known phenomena into coexistence, namely, bulk polar displacements, and an electronic Fermi surface giving rise to metallic conduction. However, little is known about the polar domains or domain walls in such materials. Using atomic resolution electron microscopy imaging combined with first principles density functional theory, we show that uncharged head-to-tail walls, and "charged" head-to-head and tail-to-tail walls can exist in the bulk of such crystals of polar metals Ca3Ru2O7, where both structural changes at the wall as well as electrostatic considerations define the wall nature. Significant built-in potentials of 30-170 meV are predicted at such walls.
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U2 - 10.1103/PhysRevB.99.014105
DO - 10.1103/PhysRevB.99.014105
M3 - Article
AN - SCOPUS:85059858139
SN - 2469-9950
VL - 99
JO - Physical Review B
JF - Physical Review B
IS - 1
M1 - 014105
ER -