Unconventional crystal-field splitting in noncentrosymmetric BaTiO3 thin films

Song, Yang; Liu, Xiaoran; Wen, Fangdi; Kareev, M.; Zhang, Ruyi; Pei, Yujuan; Bi, Jiachang; Shafer, Padraic; N'Diaye, Alpha T.; Arenholz, Elke; Park, Se Young; Cao, Yanwei; Chakhalian, J.

doi:10.1103/physrevmaterials.4.024413

Title: Unconventional crystal-field splitting in noncentrosymmetric BaTiO₃ thin films

Abstract

Understanding the crystal-field splitting and orbital polarization in noncentrosymmetric systems such as ferroelectric materials is fundamentally important. In this work, taking BaTiO₃ as a representative material, we investigate titanium crystal-field splitting and orbital polarization in noncentrosymmetric TiO₆ octahedra with resonant x-ray linear dichroism at the Ti L_2,3 edge. The high-quality BaTiO₃ thin films were deposited on DyScO₃ (110) single crystal substrates in a layer-by-layer way by pulsed laser deposition. The reflection high-energy electron diffraction and element specific x-ray absorption spectroscopy were performed to characterize the structural and electronic properties of the films. In sharp contrast to conventional crystal-field splitting and orbital configuration (d_xz/d_yz < d_xy < d_3z²-r² < d_x²-y² or d_xy < d_xz/d_yz < d_x²-y² < d_3z²-r²) expected from compressive or tensile epitaxial strain, respectively, it is revealed that d_xz, d_yz, and d_xy orbitals are nearly degenerate, whereas d_3z²-r² and d_x²-y² orbitals are split with an energy gap ~100 meV in the epitaxial BaTiO₃ films. We find that the unexpected degenerate orbitals d_xz/d_yz/d_xy result from the competition between the orbital splitting induced by epitaxial strain and that induced by polar distortions of BaTiO₃ films. Our results provide a route to manipulate orbital degree of freedom by switching electric polarization inmore » ferroelectric materials.« less

Authors:

^[1]; Liu, Xiaoran ^[2];

^[2]; Kareev, M. ^[2]; Zhang, Ruyi ^[1];

^[1]; Bi, Jiachang ^[1]; Shafer, Padraic ^[3]; N'Diaye, Alpha T. ^[3]; Arenholz, Elke ^[3]; Park, Se Young ^[4]; Cao, Yanwei ^[1]; Chakhalian, J. ^[2]

Chinese Academy of Sciences (CAS), Zhejiang (China); Univ. of Chinese Academy of Sciences, Beijing (China)
Rutgers Univ., Piscataway, NJ (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Inst. for Basic Science, Seoul (Korea); Seoul National Univ. (Korea)

Publication Date:: Mon Feb 24 00:00:00 EST 2020

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); Ningbo Science and Technology Bureau; Gordon and Betty Moore Foundation

OSTI Identifier:: 1634075

Alternate Identifier(s):: OSTI ID: 1601703

Grant/Contract Number:: AC02-05CH11231; 11874058; 2018B10060; GBMF4534; IBS-R009-D1

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 4; Journal Issue: 2; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal summetry; electric polarization; ferroelectricity; orbital order; complex oxides; ferroelectrics; noncentrosymmetric materials; perovskite; density functional theory; LDA; x-ray absorption spectroscopy

Citation Formats


                    Song, Yang, Liu, Xiaoran, Wen, Fangdi, Kareev, M., Zhang, Ruyi, Pei, Yujuan, Bi, Jiachang, Shafer, Padraic, N'Diaye, Alpha T., Arenholz, Elke, Park, Se Young, Cao, Yanwei, and Chakhalian, J. Unconventional crystal-field splitting in noncentrosymmetric BaTiO3 thin films.  United States: N. p., 2020. 
Web.  doi:10.1103/physrevmaterials.4.024413.

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                    Song, Yang, Liu, Xiaoran, Wen, Fangdi, Kareev, M., Zhang, Ruyi, Pei, Yujuan, Bi, Jiachang, Shafer, Padraic, N'Diaye, Alpha T., Arenholz, Elke, Park, Se Young, Cao, Yanwei, & Chakhalian, J. Unconventional crystal-field splitting in noncentrosymmetric BaTiO3 thin films.  United States.  https://doi.org/10.1103/physrevmaterials.4.024413

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                    Song, Yang, Liu, Xiaoran, Wen, Fangdi, Kareev, M., Zhang, Ruyi, Pei, Yujuan, Bi, Jiachang, Shafer, Padraic, N'Diaye, Alpha T., Arenholz, Elke, Park, Se Young, Cao, Yanwei, and Chakhalian, J. Mon .  
"Unconventional crystal-field splitting in noncentrosymmetric BaTiO3 thin films".  United States.  https://doi.org/10.1103/physrevmaterials.4.024413.  https://www.osti.gov/servlets/purl/1634075.

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@article{osti_1634075,

  title        = {Unconventional crystal-field splitting in noncentrosymmetric BaTiO3 thin films},

  author       = {Song, Yang and Liu, Xiaoran and Wen, Fangdi and Kareev, M. and Zhang, Ruyi and Pei, Yujuan and Bi, Jiachang and Shafer, Padraic and N'Diaye, Alpha T. and Arenholz, Elke and Park, Se Young and Cao, Yanwei and Chakhalian, J.},

  abstractNote = {Understanding the crystal-field splitting and orbital polarization in noncentrosymmetric systems such as ferroelectric materials is fundamentally important. In this work, taking BaTiO3 as a representative material, we investigate titanium crystal-field splitting and orbital polarization in noncentrosymmetric TiO6 octahedra with resonant x-ray linear dichroism at the Ti L2,3 edge. The high-quality BaTiO3 thin films were deposited on DyScO3 (110) single crystal substrates in a layer-by-layer way by pulsed laser deposition. The reflection high-energy electron diffraction and element specific x-ray absorption spectroscopy were performed to characterize the structural and electronic properties of the films. In sharp contrast to conventional crystal-field splitting and orbital configuration (dxz/dyz < dxy < d3z2-r2 < dx2-y2 or dxy < dxz/dyz < dx2-y2 < d3z2-r2) expected from compressive or tensile epitaxial strain, respectively, it is revealed that dxz, dyz, and dxy orbitals are nearly degenerate, whereas d3z2-r2 and dx2-y2 orbitals are split with an energy gap ~100 meV in the epitaxial BaTiO3 films. We find that the unexpected degenerate orbitals dxz/dyz/dxy result from the competition between the orbital splitting induced by epitaxial strain and that induced by polar distortions of BaTiO3 films. Our results provide a route to manipulate orbital degree of freedom by switching electric polarization in ferroelectric materials.},

  doi          = {10.1103/physrevmaterials.4.024413},

  journal      = {Physical Review Materials},

  number       = 2,

  volume       = 4,

  place        = {United States},

  year         = {Mon Feb 24 00:00:00 EST 2020},

  month        = {Mon Feb 24 00:00:00 EST 2020}

}

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Title: Unconventional crystal-field splitting in noncentrosymmetric BaTiO3 thin films

Abstract

Citation Formats

Anomalous orbital structure in a spinel–perovskite interface journal, August 2016

Evolution of element-specific electronic structures in alkaline titanates journal, June 2019

Projector augmented-wave method journal, December 1994

Magnetism and electronic structure of YTiO3 thin films journal, September 2015

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal, August 2014

Two-Dimensional Electron Gases at LaAlO 3 / SrTiO 3 Interfaces: Orbital Symmetry and Hierarchy Engineered by Crystal Orientation journal, October 2014

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Why Are There so Few Magnetic Ferroelectrics? journal, July 2000

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Thin-film ferroelectric materials and their applications journal, November 2016

Two-dimensional electron systems in A TiO 3 perovskites ( A = Ca , Ba, Sr): Control of orbital hybridization and energy order journal, July 2017

Ferroelectricity woos pairing journal, April 2017

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

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A ferroelectric quantum phase transition inside the superconducting dome of Sr1−xCaxTiO3−δ journal, April 2017

The pressure temperature phase diagram of BaTiO 3 : a macroscopic description of the low-temperature behaviour journal, August 2002

Origin of ferroelectricity in perovskite oxides journal, July 1992

Ferroelectric substrate effects on the magnetism, magnetotransport, and electroresistance of La 0.7 Ca 0.3 MnO 3 thin films on BaTiO 3 journal, October 2012

Fatigue of piezoelectric properties in Pb(Zr,Ti)O 3 films journal, April 1996

Manipulation of Electric Field Effect by Orbital Switch journal, December 2015

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Enhancement of Ferroelectricity in Strained BaTiO3 Thin Films journal, November 2004

Theory of polarization of crystalline solids journal, January 1993

Probing ferroelectricity in PbZr 0.2 Ti 0.8 O 3 with polarized soft x rays journal, October 2010

Magnetic Interactions at the Nanoscale in Trilayer Titanates journal, February 2016

Macroscopic polarization in crystalline dielectrics: the geometric phase approach journal, July 1994

Orbital Reconstruction and the Two-Dimensional Electron Gas at the LaAlO3/SrTiO3 Interface journal, April 2009

Strong polarization enhancement in asymmetric three-component ferroelectric superlattices journal, January 2005

Structures of the ferroelectric phases of barium titanate journal, March 1993

MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics journal, July 2005

Local Jahn-Teller distortion in La 1 − x Sr x MnO 3 observed by pulsed neutron diffraction journal, October 1997

Titanium dx y ferromagnetism at the LaAlO3/SrTiO3 interface journal, June 2013

Pseudo Jahn–Teller origin of ferroelectric instability in BaTiO3 type perovskites: The Green's function approach and beyond journal, January 2015

Ferroelectrically tunable magnetic skyrmions in ultrathin oxide heterostructures journal, November 2018

Origin of Interface Magnetism in BiMnO 3 / SrTiO 3 and LaAlO 3 / SrTiO 3 Heterostructures journal, August 2013

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Polar metal phase stabilized in strained La-doped BaTiO3films journal, July 2017

The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges journal, October 2010

On the origin of ferroelectricity in perovskite-type crystals journal, April 1966

Ab initio study of the phase diagram of epitaxial BaTiO 3 journal, June 2004

Electric in-plane polarization in multiferroic CoFe2O4/BaTiO3 nanocomposite tuned by magnetic fields journal, June 2013

Ferroelectric thin films: Review of materials, properties, and applications journal, September 2006

Ferroelectric Properties of Individual Barium Titanate Nanowires Investigated by Scanned Probe Microscopy journal, May 2002

Phase Diagram of BaTi O 3 journal, March 1997

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

Physics of thin-film ferroelectric oxides journal, October 2005

Multiferroics progress and prospects in thin films journal, January 2007

Strain modification of epitaxial perovskite oxide thin films using structural transitions of ferroelectric BaTiO3 substrate journal, November 2000

Crystal Structure and the Paraelectric-to-Ferroelectric Phase Transition of Nanoscale BaTiO 3 journal, June 2008

Orbital configuration in CaTiO3 films on NdGaO3 journal, October 2016

Structural and Electronic Reconstructions at the LaAlO 3 /SrTiO 3 Interface journal, February 2013

Interface-induced multiferroism by design in complex oxide superlattices journal, June 2017

L 2 , 3 x-ray-absorption edges of d 0 compounds: K + , Ca 2 + , Sc 3 + , and Ti 4 + in O h (octahedral) symmetry journal, January 1990

Polar instability under electrostatic doping in tetragonal SnTi O 3 journal, July 2017

Strain-engineering stabilization of BaTi O 3 -based polar metals journal, March 2018

Multiferroic and magnetoelectric materials journal, August 2006

Strain Tuning of Ferroelectric Thin Films journal, August 2007

Title: Unconventional crystal-field splitting in noncentrosymmetric BaTiO₃ thin films

Anomalous orbital structure in a spinel–perovskite interface
journal, August 2016

Evolution of element-specific electronic structures in alkaline titanates
journal, June 2019

Projector augmented-wave method
journal, December 1994

Magnetism and electronic structure of YTiO3 thin films
journal, September 2015

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Two-Dimensional Electron Gases at ${LaAlO}_{3} / {SrTiO}_{3}$ Interfaces: Orbital Symmetry and Hierarchy Engineered by Crystal Orientation
journal, October 2014

Artificial two-dimensional polar metal at room temperature
journal, April 2018

Why Are There so Few Magnetic Ferroelectrics?
journal, July 2000

Electric field control of magnetic anisotropies and magnetic coercivity in Fe/BaTiO3(001) heterostructures
journal, February 2011

Thin-film ferroelectric materials and their applications
journal, November 2016

Two-dimensional electron systems in $A {TiO}_{3}$ perovskites ( $A = Ca$ , Ba, Sr): Control of orbital hybridization and energy order
journal, July 2017

Ferroelectricity woos pairing
journal, April 2017

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Ferroelectric Schottky Diode
journal, October 1994

A ferroelectric quantum phase transition inside the superconducting dome of Sr1−xCaxTiO3−δ
journal, April 2017

The pressure temperature phase diagram of BaTiO ₃ : a macroscopic description of the low-temperature behaviour
journal, August 2002

Origin of ferroelectricity in perovskite oxides
journal, July 1992

Ferroelectric substrate effects on the magnetism, magnetotransport, and electroresistance of La $_{0.7}$ Ca $_{0.3}$ MnO $_{3}$ thin films on BaTiO $_{3}$
journal, October 2012

Fatigue of piezoelectric properties in Pb(Zr,Ti)O ₃ films
journal, April 1996

Manipulation of Electric Field Effect by Orbital Switch
journal, December 2015

Pseudo-Jahn–Teller Effect—A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids
journal, January 2013

Enhancement of Ferroelectricity in Strained BaTiO₃ Thin Films
journal, November 2004

Theory of polarization of crystalline solids
journal, January 1993

Probing ferroelectricity in ${PbZr}_{0.2} {Ti}_{0.8} O_{3}$ with polarized soft x rays
journal, October 2010

Magnetic Interactions at the Nanoscale in Trilayer Titanates
journal, February 2016

Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994

Orbital Reconstruction and the Two-Dimensional Electron Gas at the ${LaAlO}_{3} / {SrTiO}_{3}$ Interface
journal, April 2009

Strong polarization enhancement in asymmetric three-component ferroelectric superlattices
journal, January 2005

Structures of the ferroelectric phases of barium titanate
journal, March 1993

MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics
journal, July 2005

Local Jahn-Teller distortion in ${La}_{1 - x} {Sr}_{x} {MnO}_{3}$ observed by pulsed neutron diffraction
journal, October 1997

Titanium dx y ferromagnetism at the LaAlO3/SrTiO3 interface
journal, June 2013

Pseudo Jahn–Teller origin of ferroelectric instability in BaTiO3 type perovskites: The Green's function approach and beyond
journal, January 2015

Ferroelectrically tunable magnetic skyrmions in ultrathin oxide heterostructures
journal, November 2018

Origin of Interface Magnetism in ${BiMnO}_{3} / {SrTiO}_{3}$ and ${LaAlO}_{3} / {SrTiO}_{3}$ Heterostructures
journal, August 2013

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Polar metal phase stabilized in strained La-doped BaTiO3films
journal, July 2017

The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges
journal, October 2010

On the origin of ferroelectricity in perovskite-type crystals
journal, April 1966

Ab initio study of the phase diagram of epitaxial ${BaTiO}_{3}$
journal, June 2004

Electric in-plane polarization in multiferroic CoFe2O4/BaTiO3 nanocomposite tuned by magnetic fields
journal, June 2013

Ferroelectric thin films: Review of materials, properties, and applications
journal, September 2006

Ferroelectric Properties of Individual Barium Titanate Nanowires Investigated by Scanned Probe Microscopy
journal, May 2002

Phase Diagram of BaTi $O_{3}$
journal, March 1997

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Physics of thin-film ferroelectric oxides
journal, October 2005

Multiferroics progress and prospects in thin films
journal, January 2007

Strain modification of epitaxial perovskite oxide thin films using structural transitions of ferroelectric BaTiO3 substrate
journal, November 2000

Crystal Structure and the Paraelectric-to-Ferroelectric Phase Transition of Nanoscale BaTiO ₃
journal, June 2008

Orbital configuration in CaTiO3 films on NdGaO3
journal, October 2016

Structural and Electronic Reconstructions at the LaAlO ₃ /SrTiO ₃ Interface
journal, February 2013

Interface-induced multiferroism by design in complex oxide superlattices
journal, June 2017

$L_{2}$ , 3 x-ray-absorption edges of $d^{0}$ compounds: $K^{+}$ , ${Ca}^{2 +}$ , ${Sc}^{3 +}$ , and ${Ti}^{4 +}$ in $O_{h}$ (octahedral) symmetry
journal, January 1990

Polar instability under electrostatic doping in tetragonal $SnTi O_{3}$
journal, July 2017

Strain-engineering stabilization of $BaTi O_{3}$ -based polar metals
journal, March 2018

Multiferroic and magnetoelectric materials
journal, August 2006

Strain Tuning of Ferroelectric Thin Films
journal, August 2007