Inductive crystal field control in layered metal oxides with correlated electrons

Balachandran, P. V.; Cammarata, A.; Nelson-Cheeseman, B. B.; Bhattacharya, A.; Rondinelli, J. M.

doi:10.1063/1.4890544

Title: Inductive crystal field control in layered metal oxides with correlated electrons

Journal Article · Fri Jul 25 00:00:00 EDT 2014 · APL Materials

DOI:https://doi.org/10.1063/1.4890544· OSTI ID:1183242

Balachandran, P. V. ^[1]; Cammarata, A. ^[1]; Nelson-Cheeseman, B. B. ^[2]; Bhattacharya, A. ^[3]; Rondinelli, J. M. ^[1]

Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104, USA
School of Engineering, University of St. Thomas, St. Paul, Minnesota 55105, USA, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA, Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439, USA

Here, we show that the NiO₆ crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A) NiO₄ Ruddlesden-Popper (RP) oxides, where A = Sr, Ca, or Ba, using density functional calculations. We leverage as a driving force the electrostatic interactions between charged [LaO]¹⁺ and neutral [AO]⁰ planes to inductively tune the Ni-O bond distortions, without intentional doping or epitaxial strain, altering the correlated d-orbital energies. We use this strategy to design cation ordered LaCaNiO₄ and LaBaNiO₄ with distortions favoring enhanced Ni e_g orbital polarization, and find local electronic structure signatures analogous to those in RP La-cuprates, i.e., parent phases of the high-temperature superconducting oxides.

View Journal Article

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Materials Sciences and Engineering Division; U.S. Department of Defense (DOD), Defense Advanced Research Projects Agency (DARPA); US Department of the Navy, Office of Naval Research (ONR)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1183242

Alternate ID(s):: OSTI ID: 1357896

Journal Information:: APL Materials, Journal Name: APL Materials Vol. 2 Journal Issue: 7; ISSN 2166-532X

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 11 works

Citation information provided by
Web of Science

References (41)

A ferroelectric-like structural transition in a metal Shi, Youguo; Guo, Yanfeng; Wang, Xia Nature Materials, Vol. 12, Issue 11 https://doi.org/10.1038/nmat3754	journal	September 2013
Electronic structure anisotropy and d -configuration in Ni-based materials Sahiner, A.; Croft, M.; Zhang, Z. Physical Review B, Vol. 53, Issue 15 https://doi.org/10.1103/PhysRevB.53.9745	journal	April 1996
R ${NiO}_{3}$ perovskites ( R =Pr,Nd): Nickel valence and the metal-insulator transition investigated by x-ray-absorption spectroscopy Medarde, M.; Fontaine, A.; García-Muñoz, J. L. Physical Review B, Vol. 46, Issue 23 https://doi.org/10.1103/PhysRevB.46.14975	journal	December 1992
Turning a Nickelate Fermi Surface into a Cupratelike One through Heterostructuring Hansmann, P.; Yang, Xiaoping; Toschi, A. Physical Review Letters, Vol. 103, Issue 1 https://doi.org/10.1103/PhysRevLett.103.016401	journal	June 2009
Crystal-Chemistry Guidelines for Noncentrosymmetric A ₂ BO ₄ Ruddlesden−Popper Oxides Balachandran, Prasanna V.; Puggioni, Danilo; Rondinelli, James M. Inorganic Chemistry, Vol. 53, Issue 1 https://doi.org/10.1021/ic402283c	journal	December 2013
Nonhomogeneous charge distribution in layered high- $T_{c}$ superconductors Di Stasio, M.; Müller, K. A.; Pietronero, L. Physical Review Letters, Vol. 64, Issue 23 https://doi.org/10.1103/PhysRevLett.64.2827	journal	June 1990
Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics Lee, Che-Hui; Orloff, Nathan D.; Birol, Turan Nature, Vol. 502, Issue 7472 https://doi.org/10.1038/nature12582	journal	October 2013
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements Dudarev, S. L.; Peng, L. -M.; Savrasov, S. Y. Physical Review B, Vol. 61, Issue 4 https://doi.org/10.1103/PhysRevB.61.2506	journal	January 2000
Site-Selective Mott Transition in Rare-Earth-Element Nickelates Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A. Physical Review Letters, Vol. 109, Issue 15 https://doi.org/10.1103/PhysRevLett.109.156402	journal	October 2012
Metal-insulator transitions Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263 https://doi.org/10.1103/RevModPhys.70.1039	journal	October 1998
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Synthesis, structure, and superconductivity of single crystals of high-Tc La1.85Sr0.15CuO4, a lanthanum strontium copper oxide Wang, Hau H.; Geiser, Urs; Thorn, R. J. Inorganic Chemistry, Vol. 26, Issue 8 https://doi.org/10.1021/ic00255a002	journal	April 1987
Alignment of acentric MoO3F33− anions in a polar material: (Ag3MoO3F3)(Ag3MoO4)Cl Maggard, Paul A.; Nault, Tiffany S.; Stern, Charlotte L. Journal of Solid State Chemistry, Vol. 175, Issue 1 https://doi.org/10.1016/S0022-4596(03)00090-2	journal	October 2003
Interface Physics in Complex Oxide Heterostructures Zubko, Pavlo; Gariglio, Stefano; Gabay, Marc Annual Review of Condensed Matter Physics, Vol. 2, Issue 1 https://doi.org/10.1146/annurev-conmatphys-062910-140445	journal	March 2011
Modifying the Electronic Orbitals of Nickelate Heterostructures via Structural Distortions Chen, Hanghui; Kumah, Divine P.; Disa, Ankit S. Physical Review Letters, Vol. 110, Issue 18 https://doi.org/10.1103/PhysRevLett.110.186402	journal	May 2013
Studies on the La2−xSrxNiO4 (0 ⩽ x ⩽ 1) system Gopalakrishnan, J.; Colsmann, G.; Reuter, B. Journal of Solid State Chemistry, Vol. 22, Issue 2 https://doi.org/10.1016/0022-4596(77)90031-7	journal	October 1977
Electronic structure of charge and spin stripe order in ${La}_{2 - x} {Sr}_{x} Ni O_{4}$ $(x = \frac{1}{3}, \frac{1}{2})$ Yamamoto, Susumu; Fujiwara, Takeo; Hatsugai, Yasuhiro Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165114	journal	October 2007
Polar Cation Ordering: A Route to Introducing >10% Bond Strain Into Layered Oxide Films Nelson-Cheeseman, Brittany B.; Zhou, Hua; Balachandran, Prasanna V. Advanced Functional Materials, Vol. 24, Issue 43 https://doi.org/10.1002/adfm.201401077	journal	September 2014
Recent Developments in the Methods and Applications of the Bond Valence Model Brown, Ian David Chemical Reviews, Vol. 109, Issue 12 https://doi.org/10.1021/cr900053k	journal	December 2009
Comparison of the crystal chemistry and electrical properties of La2−xAxNiO4 (A = Ca, Sr, and Ba) Tang, J. P.; Dass, R. I.; Manthiram, A. Materials Research Bulletin, Vol. 35, Issue 3 https://doi.org/10.1016/S0025-5408(00)00234-8	journal	February 2000
Spin-Induced Optical Conductivity in the Spin-Liquid Candidate Herbertsmithite Pilon, D. V.; Lui, C. H.; Han, T. -H. Physical Review Letters, Vol. 111, Issue 12 https://doi.org/10.1103/PhysRevLett.111.127401	journal	September 2013
Interface Control of Emergent Ferroic Order in Ruddlesden-Popper ${Sr}_{n + 1} {Ti}_{n} O_{3 n + 1}$ Birol, Turan; Benedek, Nicole A.; Fennie, Craig J. Physical Review Letters, Vol. 107, Issue 25 https://doi.org/10.1103/PhysRevLett.107.257602	journal	December 2011
Lattice Relaxation in Oxide Heterostructures: ${LaTiO}_{3} / {SrTiO}_{3}$ Superlattices Okamoto, Satoshi; Millis, Andrew J.; Spaldin, Nicola A. Physical Review Letters, Vol. 97, Issue 5 https://doi.org/10.1103/PhysRevLett.97.056802	journal	July 2006
Superconductivity at 93 K in a new mixed-phase Y-Ba-Cu-O compound system at ambient pressure Wu, M. K.; Ashburn, J. R.; Torng, C. J. Physical Review Letters, Vol. 58, Issue 9 https://doi.org/10.1103/PhysRevLett.58.908	journal	March 1987
Engineered materials for all-optical helicity-dependent magnetic switching Mangin, S.; Gottwald, M.; Lambert, C-H. Nature Materials, Vol. 13, Issue 3 https://doi.org/10.1038/nmat3864	journal	February 2014
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Thermal Contraction and Disordering of the Al(110) Surface Marzari, Nicola; Vanderbilt, David; De Vita, Alessandro Physical Review Letters, Vol. 82, Issue 16 https://doi.org/10.1103/PhysRevLett.82.3296	journal	April 1999
Ruddlesden-Popper Lnn+1NinO3n+1 nickelates: structure and properties Greenblatt, M. Current Opinion in Solid State and Materials Science, Vol. 2, Issue 2 https://doi.org/10.1016/S1359-0286(97)80062-9	journal	April 1997
Emergent phenomena at oxide interfaces Hwang, H. Y.; Iwasa, Y.; Kawasaki, M. Nature Materials, Vol. 11, Issue 2 https://doi.org/10.1038/nmat3223	journal	January 2012
Fractionalized excitations in the spin-liquid state of a kagome-lattice antiferromagnet Han, Tian-Heng; Helton, Joel S.; Chu, Shaoyan Nature, Vol. 492, Issue 7429 https://doi.org/10.1038/nature11659	journal	December 2012
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface Ohtomo, A.; Hwang, H. Y. Nature, Vol. 427, Issue 6973 https://doi.org/10.1038/nature02308	journal	January 2004
Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor Sakakibara, Hirofumi; Usui, Hidetomo; Kuroki, Kazuhiko Physical Review Letters, Vol. 105, Issue 5 https://doi.org/10.1103/PhysRevLett.105.057003	journal	July 2010
Some Revisions of the Covalent Radii and the Additivity Rule for the Lengths of Partially Ionic Single Covalent Bonds ^* Schomaker, Verner; Stevenson, D. P. Journal of the American Chemical Society, Vol. 63, Issue 1 https://doi.org/10.1021/ja01846a007	journal	January 1941
Effect of Structure on the Fe[sup 3+]∕Fe[sup 2+] Redox Couple in Iron Phosphates Padhi, A. K. Journal of The Electrochemical Society, Vol. 144, Issue 5 https://doi.org/10.1149/1.1837649	journal	January 1997
Anomalous expansion of the copper-apical-oxygen distance in superconducting cuprate bilayers Zhou, H.; Yacoby, Y.; Butko, V. Y. Proceedings of the National Academy of Sciences, Vol. 107, Issue 18 https://doi.org/10.1073/pnas.0914702107	journal	April 2010
Thousandfold Change in Resistivity in Magnetoresistive La-Ca-Mn-O Films Jin, S.; Tiefel, T. H.; McCormack, M. Science, Vol. 264, Issue 5157 https://doi.org/10.1126/science.264.5157.413	journal	April 1994
Relationship between bond valence and bond softness of alkali halides and chalcogenides Adams, Stefan Acta Crystallographica Section B Structural Science, Vol. 57, Issue 3 https://doi.org/10.1107/S0108768101003068	journal	May 2001
Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery Rondinelli, James M.; May, Steven J.; Freeland, John W. MRS Bulletin, Vol. 37, Issue 3 https://doi.org/10.1557/mrs.2012.49	journal	March 2012
Designing a robustly metallic noncenstrosymmetric ruthenate oxide with large thermopower anisotropy Puggioni, Danilo; Rondinelli, James M. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4432	journal	March 2014
Stabilization of unusual electronic configurations of transition elements in elongated six-coordinated oxygen sites of a K2NiF4 structure Demazeau, Gérard; Buffat, Bernard; Pouchard, Michel Journal of Solid State Chemistry, Vol. 54, Issue 3 https://doi.org/10.1016/0022-4596(84)90170-1	journal	October 1984

Similar Records

Inductive crystal field control in layered metal oxides with correlated electrons

Journal Article · Tue Jul 01 00:00:00 EDT 2014 · APL Materials · OSTI ID:1183242

Balachandran, P. V.; Cammarata, A.; Nelson-Cheeseman, B. B.; +1 more

Solid state chemistry of new perovskite and Ruddlesden-Popper phases in the La{sub 2}O{sub 3}-CaO-CuO system at high pressures

Journal Article · Tue Nov 01 00:00:00 EST 1994 · Journal of Solid State Chemistry · OSTI ID:1183242

Guloy, A M; Scott, B A; Figat, R A

Searching for superconductivity in high entropy oxide Ruddlesden–Popper cuprate films

Journal Article · Mon Nov 29 00:00:00 EST 2021 · Journal of Vacuum Science and Technology A · OSTI ID:1183242

Mazza, Alessandro R.; Gao, Xingyao; Rossi, Daniel J.; +10 more

Related Subjects

36 MATERIALS SCIENCE

Title: Inductive crystal field control in layered metal oxides with correlated electrons

Citation Formats

References (41)

Similar Records

Related Subjects